(2S)-N-butyl-1-[3-[(2-methylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide

C23H29N3O4S — CID 92728373

IUPAC(2S)-N-butyl-1-[3-[(2-methylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
SMILESCCCCNC(=O)[C@@H]1CCCN1C(=O)c1cccc(NS(=O)(=O)c2ccccc2C)c1
InChIInChI=1S/C23H29N3O4S/c1-3-4-14-24-22(27)20-12-8-15-26(20)23(28)18-10-7-11-19(16-18)25-31(29,30)21-13-6-5-9-17(21)2/h5-7,9-11,13,16,20,25H,3-4,8,12,14-15H2,1-2H3,(H,24,27)/t20-/m0/s1
InChIKeyFYJRYKYRSVDTKU-FQEVSTJZSA-N
MW443.57 g/mol
LogP3.32
Rot. Bonds8

About (2S)-N-butyl-1-[3-[(2-methylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide

(2S)-N-butyl-1-[3-[(2-methylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide (PubChem CID 92728373) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is (2S)-N-butyl-1-[3-[(2-methylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-butyl-1-[3-[(2-methylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
PubChem CID92728373
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC Name(2S)-N-butyl-1-[3-[(2-methylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
SMILESCCCCNC(=O)[C@@H]1CCCN1C(=O)c1cccc(NS(=O)(=O)c2ccccc2C)c1
InChIInChI=1S/C23H29N3O4S/c1-3-4-14-24-22(27)20-12-8-15-26(20)23(28)18-10-7-11-19(16-18)25-31(29,30)21-13-6-5-9-17(21)2/h5-7,9-11,13,16,20,25H,3-4,8,12,14-15H2,1-2H3,(H,24,27)/t20-/m0/s1
InChIKeyFYJRYKYRSVDTKU-FQEVSTJZSA-N
XLogP3.32
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-butyl-1-[3-[(2,4,5-trimethylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
CID 92728376
(2S)-1-[3-[(3,4-dimethylphenyl)sulfonylamino]benzoyl]-N-propylpyrrolidine-2-carboxamide
CID 92728389
1-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 50816015
(2R)-N-[(2S)-butan-2-yl]-1-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
CID 92728260
(2S)-1-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide
CID 92895046
1-[3-(benzenesulfonamido)benzoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 50815971
N-butan-2-yl-1-[3-[(2,4,5-trimethylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
CID 50816110
(2R)-1-[4-[(2-methylphenyl)sulfonylamino]benzoyl]-N-prop-2-enylpyrrolidine-2-carboxamide
CID 92730108
1-[4-[(2-methylphenyl)sulfonylamino]benzoyl]-N-prop-2-enylpyrrolidine-2-carboxamide
CID 50831005
(2S)-1-[3-(benzenesulfonamido)benzoyl]-N-(2-methylpropyl)pyrrolidine-2-carboxamide
CID 92728331
N-butyl-1-[4-[(3-methoxyphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
CID 50830822
N-butyl-1-[4-(methanesulfonamido)benzoyl]pyrrolidine-2-carboxamide
CID 50831051

Frequently Asked Questions

What is the IUPAC name of (2S)-N-butyl-1-[3-[(2-methylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-butyl-1-[3-[(2-methylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide (CID 92728373) is (2S)-N-butyl-1-[3-[(2-methylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-butyl-1-[3-[(2-methylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-butyl-1-[3-[(2-methylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide is CCCCNC(=O)[C@@H]1CCCN1C(=O)c1cccc(NS(=O)(=O)c2ccccc2C)c1.
What is the InChIKey of (2S)-N-butyl-1-[3-[(2-methylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide?
The InChIKey is FYJRYKYRSVDTKU-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-3-4-14-24-22(27)20-12-8-15-26(20)23(28)18-10-7-11-19(16-18)25-31(29,30)21-13-6-5-9-17(21)2/h5-7,9-11,13,16,20,25H,3-4,8,12,14-15H2,1-2H3,(H,24,27)/t20-/m0/s1.
What are the key properties of (2S)-N-butyl-1-[3-[(2-methylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide?
(2S)-N-butyl-1-[3-[(2-methylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide has a molecular weight of 443.57 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-butyl-1-[3-[(2-methylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 92728373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).