(3R)-1-benzylsulfonyl-N-[4-(cyanomethyl)phenyl]piperidine-3-carboxamide

C21H23N3O3S — CID 92641334

IUPAC(3R)-1-benzylsulfonyl-N-[4-(cyanomethyl)phenyl]piperidine-3-carboxamide
SMILESN#CCc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccccc3)C2)cc1
InChIInChI=1S/C21H23N3O3S/c22-13-12-17-8-10-20(11-9-17)23-21(25)19-7-4-14-24(15-19)28(26,27)16-18-5-2-1-3-6-18/h1-3,5-6,8-11,19H,4,7,12,14-16H2,(H,23,25)/t19-/m1/s1
InChIKeyLBZQTZKPKUTGIU-LJQANCHMSA-N
MW397.50 g/mol
LogP2.93
Rot. Bonds6

About (3R)-1-benzylsulfonyl-N-[4-(cyanomethyl)phenyl]piperidine-3-carboxamide

(3R)-1-benzylsulfonyl-N-[4-(cyanomethyl)phenyl]piperidine-3-carboxamide (PubChem CID 92641334) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is (3R)-1-benzylsulfonyl-N-[4-(cyanomethyl)phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-benzylsulfonyl-N-[4-(cyanomethyl)phenyl]piperidine-3-carboxamide
PubChem CID92641334
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name(3R)-1-benzylsulfonyl-N-[4-(cyanomethyl)phenyl]piperidine-3-carboxamide
SMILESN#CCc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccccc3)C2)cc1
InChIInChI=1S/C21H23N3O3S/c22-13-12-17-8-10-20(11-9-17)23-21(25)19-7-4-14-24(15-19)28(26,27)16-18-5-2-1-3-6-18/h1-3,5-6,8-11,19H,4,7,12,14-16H2,(H,23,25)/t19-/m1/s1
InChIKeyLBZQTZKPKUTGIU-LJQANCHMSA-N
XLogP2.93
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(cyanomethyl)phenyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 50946331
(3S)-1-benzylsulfonyl-N'-(cyclopropanecarbonyl)piperidine-3-carbohydrazide
CID 1444999
(3S)-1-benzylsulfonyl-N-(3-bromophenyl)piperidine-3-carboxamide
CID 92641267
(3R)-1-benzylsulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide
CID 1444987
(3R)-N-[4-(cyanomethyl)phenyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 9261324
1-[(4-chlorophenyl)methylsulfonyl]-N-(4-ethylphenyl)piperidine-3-carboxamide
CID 50810963
1-benzylsulfonyl-N-(2-bromophenyl)piperidine-3-carboxamide
CID 50808819
1-benzylsulfonyl-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 50808749
1-benzylsulfonylpiperidine-3-carboxylic acid
CID 16773365
(3R)-N-(4-ethylphenyl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 41447063
(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-(4-ethylphenyl)piperidine-3-carboxamide
CID 92641729
(3S)-N-(4-ethylphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641457

Frequently Asked Questions

What is the IUPAC name of (3R)-1-benzylsulfonyl-N-[4-(cyanomethyl)phenyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-benzylsulfonyl-N-[4-(cyanomethyl)phenyl]piperidine-3-carboxamide (CID 92641334) is (3R)-1-benzylsulfonyl-N-[4-(cyanomethyl)phenyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-benzylsulfonyl-N-[4-(cyanomethyl)phenyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-benzylsulfonyl-N-[4-(cyanomethyl)phenyl]piperidine-3-carboxamide is N#CCc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccccc3)C2)cc1.
What is the InChIKey of (3R)-1-benzylsulfonyl-N-[4-(cyanomethyl)phenyl]piperidine-3-carboxamide?
The InChIKey is LBZQTZKPKUTGIU-LJQANCHMSA-N. The full InChI is InChI=1S/C21H23N3O3S/c22-13-12-17-8-10-20(11-9-17)23-21(25)19-7-4-14-24(15-19)28(26,27)16-18-5-2-1-3-6-18/h1-3,5-6,8-11,19H,4,7,12,14-16H2,(H,23,25)/t19-/m1/s1.
What are the key properties of (3R)-1-benzylsulfonyl-N-[4-(cyanomethyl)phenyl]piperidine-3-carboxamide?
(3R)-1-benzylsulfonyl-N-[4-(cyanomethyl)phenyl]piperidine-3-carboxamide has a molecular weight of 397.50 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-benzylsulfonyl-N-[4-(cyanomethyl)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 92641334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).