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Molecule
N-[2-[(4-Hydroxyphenyl)Amino]-3-Pyridinyl]-4-Methoxybenzenesulfonamide
CAS: 141430-65-1 · C18H17N3O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 141430-65-1
- Molecular Formula
- C18H17N3O4S
- Molecular Mass
- 371.42 g/mol
Identifiers
CAS Registry Number
141430-65-1
SMILES
COc1ccc(S(=O)(=O)Nc2cccnc2Nc2ccc(O)cc2)cc1
InChI Key
URCVCIZFVQDVPM-UHFFFAOYSA-N
InChI
InChI=1S/C18H17N3O4S/c1-25-15-8-10-16(11-9-15)26(23,24)21-17-3-2-12-19-18(17)20-13-4-6-14(22)7-5-13/h2-12,21-22H,1H3,(H,19,20)
Names and Synonyms
- N-[2-[(4-Hydroxyphenyl)Amino]-3-Pyridinyl]-4-Methoxybenzenesulfonamide Synonym
- Benzenesulfonamide, N-[2-[(4-hydroxyphenyl)amino]-3-pyridinyl]-4-methoxy- Synonym
- N-[2-[(4-Hydroxyphenyl)amino]-3-pyridinyl]-4-methoxybenzenesulfonamide Synonym
- E 7010 Synonym
- E 7010 (pharmaceutical) Synonym
- N-[2-[(4-Hydroxyphenyl)amino]-3-pyridyl]-4-methoxybenzenesulfonamide Synonym
- ABT 51 Synonym
- ABT 751 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 371.42 g/mol | CAS Common Chemistry |
| 371.4180000000001 g/mol | RDKit | |
| 371.418 g/mol | RDKit | |
| 371.411 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(NC1=CC=CN=C1NC2=CC=C(O)C=C2)C3=CC=C(OC)C=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C18H17N3O4S/c1-25-15-8-10-16(11-9-15)26(23,24)21-17-3-2-12-19-18(17)20-13-4-6-14(22)7-5-13/h2-12,21-22H,1H3,(H,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=URCVCIZFVQDVPM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-[2-[(4-Hydroxyphenyl)amino]-3-pyridinyl]-4-methoxybenzenesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 100.55000000000001 Ų | RDKit |
| 100.55 Ų | RDKit | |
| LogP | 3.340200000000001 | RDKit |
| 3.3402 | RDKit | |
| Molar Refractivity | 99.42900000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0556 | RDKit |
| 0.06 | chempirical lib | |
| Exact Mass | 371.093977024 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 371.42 g/mol. Edit any field — others recompute live.
