1-benzyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]pyrrolidine-2-carboxamide

C21H27N3O3S — CID 60579538

IUPAC1-benzyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)NCCNC(=O)C2CCCN2Cc2ccccc2)cc1
InChIInChI=1S/C21H27N3O3S/c1-17-9-11-19(12-10-17)28(26,27)23-14-13-22-21(25)20-8-5-15-24(20)16-18-6-3-2-4-7-18/h2-4,6-7,9-12,20,23H,5,8,13-16H2,1H3,(H,22,25)
InChIKeyLSZDWLQUJBWVNK-UHFFFAOYSA-N
MW401.53 g/mol
LogP2.05
Rot. Bonds8

About 1-benzyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]pyrrolidine-2-carboxamide

1-benzyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]pyrrolidine-2-carboxamide (PubChem CID 60579538) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is 1-benzyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]pyrrolidine-2-carboxamide
PubChem CID60579538
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name1-benzyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)NCCNC(=O)C2CCCN2Cc2ccccc2)cc1
InChIInChI=1S/C21H27N3O3S/c1-17-9-11-19(12-10-17)28(26,27)23-14-13-22-21(25)20-8-5-15-24(20)16-18-6-3-2-4-7-18/h2-4,6-7,9-12,20,23H,5,8,13-16H2,1H3,(H,22,25)
InChIKeyLSZDWLQUJBWVNK-UHFFFAOYSA-N
XLogP2.05
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 52.05
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

(3S)-1-benzyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-3-carboxamide
CID 94665231
(2S)-N-(benzenesulfonyl)-1-benzylpyrrolidine-2-carboxamide
CID 97249158
(2S)-1-benzyl-N-butylpyrrolidine-2-carboxamide
CID 131848769
(2S)-1-[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide
CID 67619237
1-benzyl-N-[2-(methylamino)propyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 120829939
1-benzyl-N-[3-(methylamino)propyl]piperidine-2-carboxamide;dihydrochloride
CID 119433038
4-[2-[(4-methylphenyl)sulfonylamino]ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672481
1-benzyl-N-[3-(cyclopentylamino)-3-oxopropyl]pyrrolidine-2-carboxamide
CID 51098589
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111043801
1-N,1-N-dimethyl-4-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-1,4-dicarboxamide
CID 55761983
4-[[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]methyl]benzoic acid
CID 124703936
1-[(3-methylphenyl)methyl]-N-(2-piperidin-1-ylsulfonylethyl)pyrrolidine-2-carboxamide
CID 110427724

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-benzyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]pyrrolidine-2-carboxamide (CID 60579538) is 1-benzyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-benzyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-benzyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]pyrrolidine-2-carboxamide is Cc1ccc(S(=O)(=O)NCCNC(=O)C2CCCN2Cc2ccccc2)cc1.
What is the InChIKey of 1-benzyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is LSZDWLQUJBWVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-17-9-11-19(12-10-17)28(26,27)23-14-13-22-21(25)20-8-5-15-24(20)16-18-6-3-2-4-7-18/h2-4,6-7,9-12,20,23H,5,8,13-16H2,1H3,(H,22,25).
What are the key properties of 1-benzyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]pyrrolidine-2-carboxamide?
1-benzyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 401.53 g/mol, XLogP of 2.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 60579538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).