(3S)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)-N-(3-nitrophenyl)propanamide

C23H23N3O6S — CID 92648031

IUPAC(3S)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)-N-(3-nitrophenyl)propanamide
SMILESCOc1ccc([C@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)N(C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C23H23N3O6S/c1-25(33(30,31)21-9-4-3-5-10-21)22(17-11-13-20(32-2)14-12-17)16-23(27)24-18-7-6-8-19(15-18)26(28)29/h3-15,22H,16H2,1-2H3,(H,24,27)/t22-/m0/s1
InChIKeyHAEWSDZOZRHBMC-QFIPXVFZSA-N
MW469.52 g/mol
LogP3.99
Rot. Bonds9

About (3S)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)-N-(3-nitrophenyl)propanamide

(3S)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)-N-(3-nitrophenyl)propanamide (PubChem CID 92648031) has the molecular formula C23H23N3O6S and a molecular weight of 469.52 g/mol. Its IUPAC name is (3S)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)-N-(3-nitrophenyl)propanamide.

Molecular Properties

Compound Name(3S)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)-N-(3-nitrophenyl)propanamide
PubChem CID92648031
Molecular FormulaC23H23N3O6S
Molecular Weight469.52 g/mol
Exact Mass469.13
IUPAC Name(3S)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)-N-(3-nitrophenyl)propanamide
SMILESCOc1ccc([C@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)N(C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C23H23N3O6S/c1-25(33(30,31)21-9-4-3-5-10-21)22(17-11-13-20(32-2)14-12-17)16-23(27)24-18-7-6-8-19(15-18)26(28)29/h3-15,22H,16H2,1-2H3,(H,24,27)/t22-/m0/s1
InChIKeyHAEWSDZOZRHBMC-QFIPXVFZSA-N
XLogP3.99
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-N-(3-acetamidophenyl)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)propanamide
CID 92648099
4-[[(3S)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]benzamide
CID 92648025
(3R)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)-N-methylpropanamide
CID 92647846
(3S)-3-[benzenesulfonyl(methyl)amino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)propanamide
CID 92648131
(3R)-3-[benzenesulfonyl(methyl)amino]-N-ethyl-3-(4-methoxyphenyl)propanamide
CID 92647848
(3S)-3-[benzenesulfonyl(methyl)amino]-N-(2-chlorophenyl)-3-(4-methoxyphenyl)propanamide
CID 92647943
(3R)-3-[benzenesulfonyl(methyl)amino]-N-(2,3-dichlorophenyl)-3-(4-methoxyphenyl)propanamide
CID 92647962
(3R)-3-[benzenesulfonyl(methyl)amino]-N-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)propanamide
CID 92647918
3-(4-methoxyphenyl)sulfonyl-N-(3-nitrophenyl)propanamide
CID 4307145
N-(4-methoxyphenyl)-2-[methyl-[2-(3-nitroanilino)-2-oxoethyl]amino]acetamide
CID 2658350
(3S)-3-[benzenesulfonyl(methyl)amino]-N-(3-hydroxypropyl)-3-(4-methoxyphenyl)propanamide
CID 92647875
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(3-nitrophenyl)acetamide
CID 126035131

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)-N-(3-nitrophenyl)propanamide?
The IUPAC name of (3S)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)-N-(3-nitrophenyl)propanamide (CID 92648031) is (3S)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)-N-(3-nitrophenyl)propanamide.
What is the SMILES notation for (3S)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)-N-(3-nitrophenyl)propanamide?
The canonical SMILES for (3S)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)-N-(3-nitrophenyl)propanamide is COc1ccc([C@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)N(C)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of (3S)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)-N-(3-nitrophenyl)propanamide?
The InChIKey is HAEWSDZOZRHBMC-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H23N3O6S/c1-25(33(30,31)21-9-4-3-5-10-21)22(17-11-13-20(32-2)14-12-17)16-23(27)24-18-7-6-8-19(15-18)26(28)29/h3-15,22H,16H2,1-2H3,(H,24,27)/t22-/m0/s1.
What are the key properties of (3S)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)-N-(3-nitrophenyl)propanamide?
(3S)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)-N-(3-nitrophenyl)propanamide has a molecular weight of 469.52 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)-N-(3-nitrophenyl)propanamide is sourced from PubChem (CID 92648031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).