4-[(2S)-2-benzylpyrrolidine-1-carbonyl]-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide

C25H25N3O6S — CID 25375184

IUPAC4-[(2S)-2-benzylpyrrolidine-1-carbonyl]-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide
SMILESCOc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(C(=O)N2CCC[C@H]2Cc2ccccc2)cc1
InChIInChI=1S/C25H25N3O6S/c1-34-24-14-11-21(28(30)31)17-23(24)26-35(32,33)22-12-9-19(10-13-22)25(29)27-15-5-8-20(27)16-18-6-3-2-4-7-18/h2-4,6-7,9-14,17,20,26H,5,8,15-16H2,1H3/t20-/m0/s1
InChIKeyYQWUJINORJDFTL-FQEVSTJZSA-N
MW495.56 g/mol
LogP4.25
Rot. Bonds8

About 4-[(2S)-2-benzylpyrrolidine-1-carbonyl]-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide

4-[(2S)-2-benzylpyrrolidine-1-carbonyl]-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide (PubChem CID 25375184) has the molecular formula C25H25N3O6S and a molecular weight of 495.56 g/mol. Its IUPAC name is 4-[(2S)-2-benzylpyrrolidine-1-carbonyl]-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(2S)-2-benzylpyrrolidine-1-carbonyl]-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide
PubChem CID25375184
Molecular FormulaC25H25N3O6S
Molecular Weight495.56 g/mol
Exact Mass495.15
IUPAC Name4-[(2S)-2-benzylpyrrolidine-1-carbonyl]-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide
SMILESCOc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(C(=O)N2CCC[C@H]2Cc2ccccc2)cc1
InChIInChI=1S/C25H25N3O6S/c1-34-24-14-11-21(28(30)31)17-23(24)26-35(32,33)22-12-9-19(10-13-22)25(29)27-15-5-8-20(27)16-18-6-3-2-4-7-18/h2-4,6-7,9-14,17,20,26H,5,8,15-16H2,1H3/t20-/m0/s1
InChIKeyYQWUJINORJDFTL-FQEVSTJZSA-N
XLogP4.25
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 54.25
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

1-[4-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoyl]piperidine-4-carboxamide
CID 43002026
[(2R)-2-benzylpyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 32822941
N-(2-methoxy-5-nitrophenyl)benzenesulfonamide
CID 798871
N-[4-[(2R)-2-benzylpyrrolidine-1-carbonyl]phenyl]-4-methyl-3-nitrobenzenesulfonamide
CID 25390882
4-(2,3-dihydroindole-1-carbonyl)-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide
CID 26681039
(2-benzylpyrrolidin-1-yl)-(2-methoxy-5-methylsulfonylphenyl)methanone
CID 126807281
(2-benzylpyrrolidin-1-yl)-[4-(methylamino)-3-nitrophenyl]methanone
CID 24649923
4-(2-benzylpyrrolidine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide
CID 24627974
4-[2-[(3-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]-N-(4-methylphenyl)benzenesulfonamide
CID 55955903
ethyl 3-(2-benzylpyrrolidine-1-carbonyl)-5-nitrobenzoate
CID 51337947
N-(2-methoxy-5-nitrophenyl)-4-methylsulfonylbenzenesulfonamide
CID 39392767
N-(cyclohexylmethyl)-3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzamide
CID 2687868

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-benzylpyrrolidine-1-carbonyl]-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide?
The IUPAC name of 4-[(2S)-2-benzylpyrrolidine-1-carbonyl]-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide (CID 25375184) is 4-[(2S)-2-benzylpyrrolidine-1-carbonyl]-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide.
What is the SMILES notation for 4-[(2S)-2-benzylpyrrolidine-1-carbonyl]-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide?
The canonical SMILES for 4-[(2S)-2-benzylpyrrolidine-1-carbonyl]-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide is COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(C(=O)N2CCC[C@H]2Cc2ccccc2)cc1.
What is the InChIKey of 4-[(2S)-2-benzylpyrrolidine-1-carbonyl]-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide?
The InChIKey is YQWUJINORJDFTL-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H25N3O6S/c1-34-24-14-11-21(28(30)31)17-23(24)26-35(32,33)22-12-9-19(10-13-22)25(29)27-15-5-8-20(27)16-18-6-3-2-4-7-18/h2-4,6-7,9-14,17,20,26H,5,8,15-16H2,1H3/t20-/m0/s1.
What are the key properties of 4-[(2S)-2-benzylpyrrolidine-1-carbonyl]-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide?
4-[(2S)-2-benzylpyrrolidine-1-carbonyl]-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide has a molecular weight of 495.56 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-benzylpyrrolidine-1-carbonyl]-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide is sourced from PubChem (CID 25375184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).