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Molecule
N-(2,3-Dihydro-2-Oxo-1H-Benzimidazol-5-Yl)-3-Hydroxy-4-[2-[5-Methoxy-2-Methyl-4-[(Methylamino)Sulfonyl]Phenyl]Diazenyl]-2-Naphthalenecarboxamide
CAS: 61951-98-2 · C27H24N6O6S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 61951-98-2
- Molecular Formula
- C27H24N6O6S
- Molecular Mass
- 560.59 g/mol
Identifiers
CAS Registry Number
61951-98-2
SMILES
CNS(=O)(=O)c1cc(C)c(N=Nc2c(O)c(C(O)=Nc3ccc4nc(O)[nH]c4c3)cc3ccccc23)cc1OC
InChI Key
FQVVGIYUIPHSRR-UHFFFAOYSA-N
InChI
InChI=1S/C27H24N6O6S/c1-14-10-23(40(37,38)28-2)22(39-3)13-20(14)32-33-24-17-7-5-4-6-15(17)11-18(25(24)34)26(35)29-16-8-9-19-21(12-16)31-27(36)30-19/h4-13,28,34H,1-3H3,(H,29,35)(H2,30,31,36)
Names and Synonyms
- N-(2,3-Dihydro-2-Oxo-1H-Benzimidazol-5-Yl)-3-Hydroxy-4-[2-[5-Methoxy-2-Methyl-4-[(Methylamino)Sulfonyl]Phenyl]Diazenyl]-2-Naphthalenecarboxamide Synonym
- 2-Naphthalenecarboxamide, N-(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)-3-hydroxy-4-[2-[5-methoxy-2-methyl-4-[(methylamino)sulfonyl]phenyl]diazenyl]- Synonym
- 2-Naphthalenecarboxamide, N-(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)-3-hydroxy-4-[[5-methoxy-2-methyl-4-[(methylamino)sulfonyl]phenyl]azo]- Synonym
- N-(2,3-Dihydro-2-oxo-1H-benzimidazol-5-yl)-3-hydroxy-4-[2-[5-methoxy-2-methyl-4-[(methylamino)sulfonyl]phenyl]diazenyl]-2-naphthalenecarboxamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 560.59 g/mol | CAS Common Chemistry |
| 560.5920000000001 g/mol | RDKit | |
| 560.592 g/mol | RDKit | |
| 561.593 g/mol | chempirical lib | |
| Canonical SMILES | O=C1NC2=CC=C(C=C2N1)NC(=O)C3=CC=4C=CC=CC4C(N=NC=5C=C(OC)C(=CC5C)S(=O)(=O)NC)=C3O | CAS Common Chemistry |
| InChI | InChI=1S/C27H24N6O6S/c1-14-10-23(40(37,38)28-2)22(39-3)13-20(14)32-33-24-17-7-5-4-6-15(17)11-18(25(24)34)26(35)29-16-8-9-19-21(12-16)31-27(36)30-19/h4-13,28,34H,1-3H3,(H,29,35)(H2,30,31,36) | CAS Common Chemistry |
| InChI Key | InChIKey=FQVVGIYUIPHSRR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-(2,3-Dihydro-2-oxo-1H-benzimidazol-5-yl)-3-hydroxy-4-[2-[5-methoxy-2-methyl-4-[(methylamino)sulfonyl]phenyl]diazenyl]-2-naphthalenecarboxamide | CAS Common Chemistry |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 181.85 Ų | RDKit |
| LogP | 5.404120000000004 | RDKit |
| 5.4041 | RDKit | |
| Molar Refractivity | 150.3495999999998 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| Exact Mass | 560.147803488 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 560.59 g/mol. Edit any field — others recompute live.
