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Molecule
N-[2-[4-(Aminosulfonyl)Phenyl]Ethyl]-3-Ethyl-2,5-Dihydro-4-Methyl-2-Oxo-1H-Pyrrole-1-Carboxamide
CAS: 119018-29-0 · C16H21N3O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 119018-29-0
- Molecular Formula
- C16H21N3O4S
- Molecular Mass
- 351.43 g/mol
Identifiers
CAS Registry Number
119018-29-0
SMILES
CCC1=C(C)CN(C(O)=NCCc2ccc(S(N)(=O)=O)cc2)C1=O
InChI Key
AJEMFZRCUKJSES-UHFFFAOYSA-N
InChI
InChI=1S/C16H21N3O4S/c1-3-14-11(2)10-19(15(14)20)16(21)18-9-8-12-4-6-13(7-5-12)24(17,22)23/h4-7H,3,8-10H2,1-2H3,(H,18,21)(H2,17,22,23)
Names and Synonyms
- N-[2-[4-(Aminosulfonyl)Phenyl]Ethyl]-3-Ethyl-2,5-Dihydro-4-Methyl-2-Oxo-1H-Pyrrole-1-Carboxamide Systematic Name
- 1H-Pyrrole-1-carboxamide, N-[2-[4-(aminosulfonyl)phenyl]ethyl]-3-ethyl-2,5-dihydro-4-methyl-2-oxo- Synonym
- N-[2-[4-(Aminosulfonyl)phenyl]ethyl]-3-ethyl-2,5-dihydro-4-methyl-2-oxo-1H-pyrrole-1-carboxamide Synonym
- 4-[2-[(3-Ethyl-4-methyl-2-oxo-3-pyrrolin-1-yl)carboxamido]ethyl]benzenesulfonamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 351.43 g/mol | CAS Common Chemistry |
| 351.42800000000005 g/mol | RDKit | |
| 351.428 g/mol | RDKit | |
| 351.421 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NCCC1=CC=C(C=C1)S(=O)(=O)N)N2C(=O)C(=C(C)C2)CC | CAS Common Chemistry |
| InChI | InChI=1S/C16H21N3O4S/c1-3-14-11(2)10-19(15(14)20)16(21)18-9-8-12-4-6-13(7-5-12)24(17,22)23/h4-7H,3,8-10H2,1-2H3,(H,18,21)(H2,17,22,23) | CAS Common Chemistry |
| InChI Key | InChIKey=AJEMFZRCUKJSES-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-[2-[4-(Aminosulfonyl)phenyl]ethyl]-3-ethyl-2,5-dihydro-4-methyl-2-oxo-1H-pyrrole-1-carboxamide | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 113.05999999999997 Ų | RDKit |
| 113.06 Ų | RDKit | |
| LogP | 1.3591999999999997 | RDKit |
| 1.3592 | RDKit | |
| Molar Refractivity | 91.15400000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 351.12527715199997 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 |
|---|
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 = 351.43 g/mol. Edit any field — others recompute live.
