(2S)-1-[3-(benzenesulfonamido)benzoyl]-N-(2-methylpropyl)pyrrolidine-2-carboxamide

C22H27N3O4S — CID 92728331

IUPAC(2S)-1-[3-(benzenesulfonamido)benzoyl]-N-(2-methylpropyl)pyrrolidine-2-carboxamide
SMILESCC(C)CNC(=O)[C@@H]1CCCN1C(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C22H27N3O4S/c1-16(2)15-23-21(26)20-12-7-13-25(20)22(27)17-8-6-9-18(14-17)24-30(28,29)19-10-4-3-5-11-19/h3-6,8-11,14,16,20,24H,7,12-13,15H2,1-2H3,(H,23,26)/t20-/m0/s1
InChIKeySYQXHVVIOTUAFE-FQEVSTJZSA-N
MW429.54 g/mol
LogP2.86
Rot. Bonds7

About (2S)-1-[3-(benzenesulfonamido)benzoyl]-N-(2-methylpropyl)pyrrolidine-2-carboxamide

(2S)-1-[3-(benzenesulfonamido)benzoyl]-N-(2-methylpropyl)pyrrolidine-2-carboxamide (PubChem CID 92728331) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is (2S)-1-[3-(benzenesulfonamido)benzoyl]-N-(2-methylpropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[3-(benzenesulfonamido)benzoyl]-N-(2-methylpropyl)pyrrolidine-2-carboxamide
PubChem CID92728331
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Name(2S)-1-[3-(benzenesulfonamido)benzoyl]-N-(2-methylpropyl)pyrrolidine-2-carboxamide
SMILESCC(C)CNC(=O)[C@@H]1CCCN1C(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C22H27N3O4S/c1-16(2)15-23-21(26)20-12-7-13-25(20)22(27)17-8-6-9-18(14-17)24-30(28,29)19-10-4-3-5-11-19/h3-6,8-11,14,16,20,24H,7,12-13,15H2,1-2H3,(H,23,26)/t20-/m0/s1
InChIKeySYQXHVVIOTUAFE-FQEVSTJZSA-N
XLogP2.86
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(benzenesulfonamido)benzoyl]-N-methylpyrrolidine-2-carboxamide
CID 50816019
1-[3-(benzenesulfonamido)benzoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 50815971
N-butan-2-yl-1-[3-[(4-methylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
CID 46375219
1-[3-[(4-cyclohexylphenyl)sulfonylamino]benzoyl]-N-propan-2-ylpyrrolidine-2-carboxamide
CID 50815951
(2S)-1-[3-[(3,4-dimethylphenyl)sulfonylamino]benzoyl]-N-propylpyrrolidine-2-carboxamide
CID 92728389
(2R)-1-[4-(benzenesulfonamido)benzoyl]-N-propan-2-ylpyrrolidine-2-carboxamide
CID 92729981
(2S)-N-butyl-1-[3-[(2-methylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
CID 92728373
1-[3-[(4-tert-butylphenyl)sulfonylamino]benzoyl]-N-(2-methylpropyl)piperidine-4-carboxamide
CID 20974027
N-butan-2-yl-1-[3-[(2,4,5-trimethylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
CID 50816110
N-methyl-1-[3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoyl]pyrrolidine-2-carboxamide
CID 50816049
(2R)-N-butyl-1-[3-[(2,4,5-trimethylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
CID 92728376
(2R)-N-[(2S)-butan-2-yl]-1-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
CID 92728260

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-(benzenesulfonamido)benzoyl]-N-(2-methylpropyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[3-(benzenesulfonamido)benzoyl]-N-(2-methylpropyl)pyrrolidine-2-carboxamide (CID 92728331) is (2S)-1-[3-(benzenesulfonamido)benzoyl]-N-(2-methylpropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[3-(benzenesulfonamido)benzoyl]-N-(2-methylpropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[3-(benzenesulfonamido)benzoyl]-N-(2-methylpropyl)pyrrolidine-2-carboxamide is CC(C)CNC(=O)[C@@H]1CCCN1C(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of (2S)-1-[3-(benzenesulfonamido)benzoyl]-N-(2-methylpropyl)pyrrolidine-2-carboxamide?
The InChIKey is SYQXHVVIOTUAFE-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-16(2)15-23-21(26)20-12-7-13-25(20)22(27)17-8-6-9-18(14-17)24-30(28,29)19-10-4-3-5-11-19/h3-6,8-11,14,16,20,24H,7,12-13,15H2,1-2H3,(H,23,26)/t20-/m0/s1.
What are the key properties of (2S)-1-[3-(benzenesulfonamido)benzoyl]-N-(2-methylpropyl)pyrrolidine-2-carboxamide?
(2S)-1-[3-(benzenesulfonamido)benzoyl]-N-(2-methylpropyl)pyrrolidine-2-carboxamide has a molecular weight of 429.54 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-(benzenesulfonamido)benzoyl]-N-(2-methylpropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 92728331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).