(2S)-2-benzyl-N-[4-(cyanomethylsulfonyl)phenyl]pyrrolidine-1-carboxamide

C20H21N3O3S — CID 100696892

IUPAC(2S)-2-benzyl-N-[4-(cyanomethylsulfonyl)phenyl]pyrrolidine-1-carboxamide
SMILESN#CCS(=O)(=O)c1ccc(NC(=O)N2CCC[C@H]2Cc2ccccc2)cc1
InChIInChI=1S/C20H21N3O3S/c21-12-14-27(25,26)19-10-8-17(9-11-19)22-20(24)23-13-4-7-18(23)15-16-5-2-1-3-6-16/h1-3,5-6,8-11,18H,4,7,13-15H2,(H,22,24)/t18-/m0/s1
InChIKeyFIXPUPIPDKCFSZ-SFHVURJKSA-N
MW383.47 g/mol
LogP3.22
Rot. Bonds5

About (2S)-2-benzyl-N-[4-(cyanomethylsulfonyl)phenyl]pyrrolidine-1-carboxamide

(2S)-2-benzyl-N-[4-(cyanomethylsulfonyl)phenyl]pyrrolidine-1-carboxamide (PubChem CID 100696892) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is (2S)-2-benzyl-N-[4-(cyanomethylsulfonyl)phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-benzyl-N-[4-(cyanomethylsulfonyl)phenyl]pyrrolidine-1-carboxamide
PubChem CID100696892
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name(2S)-2-benzyl-N-[4-(cyanomethylsulfonyl)phenyl]pyrrolidine-1-carboxamide
SMILESN#CCS(=O)(=O)c1ccc(NC(=O)N2CCC[C@H]2Cc2ccccc2)cc1
InChIInChI=1S/C20H21N3O3S/c21-12-14-27(25,26)19-10-8-17(9-11-19)22-20(24)23-13-4-7-18(23)15-16-5-2-1-3-6-16/h1-3,5-6,8-11,18H,4,7,13-15H2,(H,22,24)/t18-/m0/s1
InChIKeyFIXPUPIPDKCFSZ-SFHVURJKSA-N
XLogP3.22
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzyl-N-[4-(cyanomethylsulfonyl)phenyl]pyrrolidine-1-carboxamide
CID 119035124
2-[(4-fluorophenyl)methyl]-N-phenylpyrrolidine-1-carboxamide
CID 110601869
2-(benzenesulfonylmethyl)-N-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 90585786
2-(benzenesulfonylmethyl)-N-(4-tert-butylphenyl)pyrrolidine-1-carboxamide
CID 71805911
2-[1-[[4-(cyanomethyl)phenyl]carbamoyl]pyrrolidin-2-yl]acetic acid
CID 62302370
2-benzyl-N-(3,5-dimethoxyphenyl)piperidine-1-carboxamide
CID 51134992
3-[4-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]phenyl]propanoic acid
CID 115340776
4-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
CID 61409989
2-benzyl-N-phenylpyrrolidine-1-carbothioamide
CID 134100768
4-(2-benzylpyrrolidine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide
CID 24627974
3-[1-(phenylcarbamoyl)piperidin-2-yl]propanoic acid
CID 62217135
(2S)-2-benzyl-4-cyclopropyl-N-phenylpiperazine-1-carboxamide
CID 97040924

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-N-[4-(cyanomethylsulfonyl)phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-2-benzyl-N-[4-(cyanomethylsulfonyl)phenyl]pyrrolidine-1-carboxamide (CID 100696892) is (2S)-2-benzyl-N-[4-(cyanomethylsulfonyl)phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-2-benzyl-N-[4-(cyanomethylsulfonyl)phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-2-benzyl-N-[4-(cyanomethylsulfonyl)phenyl]pyrrolidine-1-carboxamide is N#CCS(=O)(=O)c1ccc(NC(=O)N2CCC[C@H]2Cc2ccccc2)cc1.
What is the InChIKey of (2S)-2-benzyl-N-[4-(cyanomethylsulfonyl)phenyl]pyrrolidine-1-carboxamide?
The InChIKey is FIXPUPIPDKCFSZ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H21N3O3S/c21-12-14-27(25,26)19-10-8-17(9-11-19)22-20(24)23-13-4-7-18(23)15-16-5-2-1-3-6-16/h1-3,5-6,8-11,18H,4,7,13-15H2,(H,22,24)/t18-/m0/s1.
What are the key properties of (2S)-2-benzyl-N-[4-(cyanomethylsulfonyl)phenyl]pyrrolidine-1-carboxamide?
(2S)-2-benzyl-N-[4-(cyanomethylsulfonyl)phenyl]pyrrolidine-1-carboxamide has a molecular weight of 383.47 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-N-[4-(cyanomethylsulfonyl)phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 100696892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).