2-(benzenesulfonylmethyl)-N-(4-tert-butylphenyl)pyrrolidine-1-carboxamide

C22H28N2O3S — CID 71805911

IUPAC2-(benzenesulfonylmethyl)-N-(4-tert-butylphenyl)pyrrolidine-1-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)N2CCCC2CS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H28N2O3S/c1-22(2,3)17-11-13-18(14-12-17)23-21(25)24-15-7-8-19(24)16-28(26,27)20-9-5-4-6-10-20/h4-6,9-14,19H,7-8,15-16H2,1-3H3,(H,23,25)
InChIKeyJNZZNTQFVUVVKW-UHFFFAOYSA-N
MW400.54 g/mol
LogP4.45
Rot. Bonds4

About 2-(benzenesulfonylmethyl)-N-(4-tert-butylphenyl)pyrrolidine-1-carboxamide

2-(benzenesulfonylmethyl)-N-(4-tert-butylphenyl)pyrrolidine-1-carboxamide (PubChem CID 71805911) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is 2-(benzenesulfonylmethyl)-N-(4-tert-butylphenyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name2-(benzenesulfonylmethyl)-N-(4-tert-butylphenyl)pyrrolidine-1-carboxamide
PubChem CID71805911
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name2-(benzenesulfonylmethyl)-N-(4-tert-butylphenyl)pyrrolidine-1-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)N2CCCC2CS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H28N2O3S/c1-22(2,3)17-11-13-18(14-12-17)23-21(25)24-15-7-8-19(24)16-28(26,27)20-9-5-4-6-10-20/h4-6,9-14,19H,7-8,15-16H2,1-3H3,(H,23,25)
InChIKeyJNZZNTQFVUVVKW-UHFFFAOYSA-N
XLogP4.45
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(benzenesulfonylmethyl)-N-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 90585786
(2S)-N-(4-tert-butylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111104512
2-(benzenesulfonylmethyl)-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 71805912
2-(benzenesulfonylmethyl)-N-(2-chlorophenyl)pyrrolidine-1-carboxamide
CID 90585795
2-(benzenesulfonylmethyl)-N-(2,3-dimethoxyphenyl)pyrrolidine-1-carboxamide
CID 90585805
(2R)-2-ethyl-N-phenylpiperidine-1-carboxamide
CID 728630
2-(benzenesulfonylmethyl)-1-(4-tert-butylphenyl)sulfonylpyrrolidine
CID 90585750
(2R)-2-(benzenesulfonylmethyl)-N-(thiophen-2-ylmethyl)pyrrolidine-1-carboxamide
CID 97415022
(2S)-2-benzyl-N-[4-(cyanomethylsulfonyl)phenyl]pyrrolidine-1-carboxamide
CID 100696892
2-benzyl-N-[4-(cyanomethylsulfonyl)phenyl]pyrrolidine-1-carboxamide
CID 119035124
4-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
CID 61409989
(2S)-2-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 78942782

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonylmethyl)-N-(4-tert-butylphenyl)pyrrolidine-1-carboxamide?
The IUPAC name of 2-(benzenesulfonylmethyl)-N-(4-tert-butylphenyl)pyrrolidine-1-carboxamide (CID 71805911) is 2-(benzenesulfonylmethyl)-N-(4-tert-butylphenyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for 2-(benzenesulfonylmethyl)-N-(4-tert-butylphenyl)pyrrolidine-1-carboxamide?
The canonical SMILES for 2-(benzenesulfonylmethyl)-N-(4-tert-butylphenyl)pyrrolidine-1-carboxamide is CC(C)(C)c1ccc(NC(=O)N2CCCC2CS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-(benzenesulfonylmethyl)-N-(4-tert-butylphenyl)pyrrolidine-1-carboxamide?
The InChIKey is JNZZNTQFVUVVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-22(2,3)17-11-13-18(14-12-17)23-21(25)24-15-7-8-19(24)16-28(26,27)20-9-5-4-6-10-20/h4-6,9-14,19H,7-8,15-16H2,1-3H3,(H,23,25).
What are the key properties of 2-(benzenesulfonylmethyl)-N-(4-tert-butylphenyl)pyrrolidine-1-carboxamide?
2-(benzenesulfonylmethyl)-N-(4-tert-butylphenyl)pyrrolidine-1-carboxamide has a molecular weight of 400.54 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonylmethyl)-N-(4-tert-butylphenyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 71805911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).