(2R)-N-butyl-1-[3-[(2,4,5-trimethylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide

C25H33N3O4S — CID 92728376

IUPAC(2R)-N-butyl-1-[3-[(2,4,5-trimethylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
SMILESCCCCNC(=O)[C@H]1CCCN1C(=O)c1cccc(NS(=O)(=O)c2cc(C)c(C)cc2C)c1
InChIInChI=1S/C25H33N3O4S/c1-5-6-12-26-24(29)22-11-8-13-28(22)25(30)20-9-7-10-21(16-20)27-33(31,32)23-15-18(3)17(2)14-19(23)4/h7,9-10,14-16,22,27H,5-6,8,11-13H2,1-4H3,(H,26,29)/t22-/m1/s1
InChIKeyHNJMRWJFKPILSQ-JOCHJYFZSA-N
MW471.62 g/mol
LogP3.93
Rot. Bonds8

About (2R)-N-butyl-1-[3-[(2,4,5-trimethylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide

(2R)-N-butyl-1-[3-[(2,4,5-trimethylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide (PubChem CID 92728376) has the molecular formula C25H33N3O4S and a molecular weight of 471.62 g/mol. Its IUPAC name is (2R)-N-butyl-1-[3-[(2,4,5-trimethylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-butyl-1-[3-[(2,4,5-trimethylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
PubChem CID92728376
Molecular FormulaC25H33N3O4S
Molecular Weight471.62 g/mol
Exact Mass471.22
IUPAC Name(2R)-N-butyl-1-[3-[(2,4,5-trimethylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
SMILESCCCCNC(=O)[C@H]1CCCN1C(=O)c1cccc(NS(=O)(=O)c2cc(C)c(C)cc2C)c1
InChIInChI=1S/C25H33N3O4S/c1-5-6-12-26-24(29)22-11-8-13-28(22)25(30)20-9-7-10-21(16-20)27-33(31,32)23-15-18(3)17(2)14-19(23)4/h7,9-10,14-16,22,27H,5-6,8,11-13H2,1-4H3,(H,26,29)/t22-/m1/s1
InChIKeyHNJMRWJFKPILSQ-JOCHJYFZSA-N
XLogP3.93
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.62
LogP ≤ 53.93
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

(2S)-N-butyl-1-[3-[(2-methylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
CID 92728373
(2S)-1-[3-[(3,4-dimethylphenyl)sulfonylamino]benzoyl]-N-propylpyrrolidine-2-carboxamide
CID 92728389
N-butan-2-yl-1-[3-[(2,4,5-trimethylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
CID 50816110
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-butyl-1-[4-[(3-methoxyphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
CID 50830822
N-butyl-1-[4-(methanesulfonamido)benzoyl]pyrrolidine-2-carboxamide
CID 50831051
N-butyl-1-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
CID 46388282
N-butyl-1-[4-[(4-chlorophenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
CID 50831007
(2S)-1-[3-(benzenesulfonamido)benzoyl]-N-(2-methylpropyl)pyrrolidine-2-carboxamide
CID 92728331

Frequently Asked Questions

What is the IUPAC name of (2R)-N-butyl-1-[3-[(2,4,5-trimethylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-butyl-1-[3-[(2,4,5-trimethylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide (CID 92728376) is (2R)-N-butyl-1-[3-[(2,4,5-trimethylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-butyl-1-[3-[(2,4,5-trimethylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-butyl-1-[3-[(2,4,5-trimethylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide is CCCCNC(=O)[C@H]1CCCN1C(=O)c1cccc(NS(=O)(=O)c2cc(C)c(C)cc2C)c1.
What is the InChIKey of (2R)-N-butyl-1-[3-[(2,4,5-trimethylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide?
The InChIKey is HNJMRWJFKPILSQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H33N3O4S/c1-5-6-12-26-24(29)22-11-8-13-28(22)25(30)20-9-7-10-21(16-20)27-33(31,32)23-15-18(3)17(2)14-19(23)4/h7,9-10,14-16,22,27H,5-6,8,11-13H2,1-4H3,(H,26,29)/t22-/m1/s1.
What are the key properties of (2R)-N-butyl-1-[3-[(2,4,5-trimethylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide?
(2R)-N-butyl-1-[3-[(2,4,5-trimethylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide has a molecular weight of 471.62 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-butyl-1-[3-[(2,4,5-trimethylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 92728376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).