(3S)-1-(benzenesulfonyl)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-3-carboxamide

C23H26N4O3S — CID 100659789

IUPAC(3S)-1-(benzenesulfonyl)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-3-carboxamide
SMILESCc1nccn1-c1ccccc1CNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C23H26N4O3S/c1-18-24-13-15-27(18)22-12-6-5-8-19(22)16-25-23(28)20-9-7-14-26(17-20)31(29,30)21-10-3-2-4-11-21/h2-6,8,10-13,15,20H,7,9,14,16-17H2,1H3,(H,25,28)/t20-/m0/s1
InChIKeyGSBZEAIKPVWYHT-FQEVSTJZSA-N
MW438.55 g/mol
LogP2.90
Rot. Bonds6

About (3S)-1-(benzenesulfonyl)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-3-carboxamide

(3S)-1-(benzenesulfonyl)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-3-carboxamide (PubChem CID 100659789) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is (3S)-1-(benzenesulfonyl)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(benzenesulfonyl)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-3-carboxamide
PubChem CID100659789
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name(3S)-1-(benzenesulfonyl)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-3-carboxamide
SMILESCc1nccn1-c1ccccc1CNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C23H26N4O3S/c1-18-24-13-15-27(18)22-12-6-5-8-19(22)16-25-23(28)20-9-7-14-26(17-20)31(29,30)21-10-3-2-4-11-21/h2-6,8,10-13,15,20H,7,9,14,16-17H2,1H3,(H,25,28)/t20-/m0/s1
InChIKeyGSBZEAIKPVWYHT-FQEVSTJZSA-N
XLogP2.90
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-fluorophenyl)sulfonyl-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-3-carboxamide
CID 133168237
(3R)-1-(benzenesulfonyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 38741196
1-(benzenesulfonyl)-N-(naphthalen-1-ylmethyl)piperidine-3-carboxamide
CID 58702020
N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
CID 43929325
(3R)-1-(benzenesulfonyl)-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 1081586
1-[(2-chlorophenyl)methylsulfonyl]-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-4-carboxamide
CID 28631876
5-(azepan-1-ylsulfonyl)-2-methyl-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide
CID 30385578
(3S)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 95118696
1-(benzenesulfonyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxamide
CID 86825596
1-ethylsulfonyl-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-3-carboxamide
CID 50945213
1-[(4-chlorophenyl)methylsulfonyl]-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-4-carboxamide
CID 30392834
(3S)-1-(benzenesulfonyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 28562114

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(benzenesulfonyl)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(benzenesulfonyl)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-3-carboxamide (CID 100659789) is (3S)-1-(benzenesulfonyl)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(benzenesulfonyl)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(benzenesulfonyl)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-3-carboxamide is Cc1nccn1-c1ccccc1CNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of (3S)-1-(benzenesulfonyl)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-3-carboxamide?
The InChIKey is GSBZEAIKPVWYHT-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-18-24-13-15-27(18)22-12-6-5-8-19(22)16-25-23(28)20-9-7-14-26(17-20)31(29,30)21-10-3-2-4-11-21/h2-6,8,10-13,15,20H,7,9,14,16-17H2,1H3,(H,25,28)/t20-/m0/s1.
What are the key properties of (3S)-1-(benzenesulfonyl)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-3-carboxamide?
(3S)-1-(benzenesulfonyl)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-3-carboxamide has a molecular weight of 438.55 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(benzenesulfonyl)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 100659789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).