3-(3-chlorophenyl)sulfonyl-N-[2-(4-methylphenyl)ethyl]piperidine-1-carboxamide

C21H25ClN2O3S — CID 57036952

IUPAC3-(3-chlorophenyl)sulfonyl-N-[2-(4-methylphenyl)ethyl]piperidine-1-carboxamide
SMILESCc1ccc(CCNC(=O)N2CCCC(S(=O)(=O)c3cccc(Cl)c3)C2)cc1
InChIInChI=1S/C21H25ClN2O3S/c1-16-7-9-17(10-8-16)11-12-23-21(25)24-13-3-6-20(15-24)28(26,27)19-5-2-4-18(22)14-19/h2,4-5,7-10,14,20H,3,6,11-13,15H2,1H3,(H,23,25)
InChIKeyAUYAMWQIXUPUQP-UHFFFAOYSA-N
MW420.96 g/mol
LogP3.84
Rot. Bonds5

About 3-(3-chlorophenyl)sulfonyl-N-[2-(4-methylphenyl)ethyl]piperidine-1-carboxamide

3-(3-chlorophenyl)sulfonyl-N-[2-(4-methylphenyl)ethyl]piperidine-1-carboxamide (PubChem CID 57036952) has the molecular formula C21H25ClN2O3S and a molecular weight of 420.96 g/mol. Its IUPAC name is 3-(3-chlorophenyl)sulfonyl-N-[2-(4-methylphenyl)ethyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name3-(3-chlorophenyl)sulfonyl-N-[2-(4-methylphenyl)ethyl]piperidine-1-carboxamide
PubChem CID57036952
Molecular FormulaC21H25ClN2O3S
Molecular Weight420.96 g/mol
Exact Mass420.13
IUPAC Name3-(3-chlorophenyl)sulfonyl-N-[2-(4-methylphenyl)ethyl]piperidine-1-carboxamide
SMILESCc1ccc(CCNC(=O)N2CCCC(S(=O)(=O)c3cccc(Cl)c3)C2)cc1
InChIInChI=1S/C21H25ClN2O3S/c1-16-7-9-17(10-8-16)11-12-23-21(25)24-13-3-6-20(15-24)28(26,27)19-5-2-4-18(22)14-19/h2,4-5,7-10,14,20H,3,6,11-13,15H2,1H3,(H,23,25)
InChIKeyAUYAMWQIXUPUQP-UHFFFAOYSA-N
XLogP3.84
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.96
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-amino-N-[2-(3-chlorophenyl)ethyl]piperidine-1-carboxamide;hydrochloride
CID 154904649
N-[2-(4-ethylphenyl)ethyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 111435204
(3R)-N-[2-(3,5-dichlorophenyl)ethyl]-3-[(1R)-1-hydroxyethyl]piperidine-1-carboxamide
CID 97238094
1-[2-(4-chloro-3-methylphenyl)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122014927
N-[2-(4-fluorophenyl)ethyl]-3-methylpiperidine-1-carboxamide
CID 108902116
4-[(4-methylphenyl)methyl]-N-(2-phenylethyl)piperazine-1-carboxamide
CID 113107023
N-[2-(4-methylphenyl)ethyl]piperazine-1-carboxamide
CID 82086575
3-(4-chlorophenyl)sulfonyl-N-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 90587847
1-(4-methylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-3-carboxamide
CID 133197596
N-[2-(4-chlorophenyl)ethyl]-4-[(3-methylphenyl)methyl]piperazine-1-carboxamide
CID 113106832
(3S)-N-[2-(dimethylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxamide
CID 159532672
N-[2-(4-cyclopentylsulfonylphenyl)ethyl]-2-methylpropanamide
CID 110790732

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)sulfonyl-N-[2-(4-methylphenyl)ethyl]piperidine-1-carboxamide?
The IUPAC name of 3-(3-chlorophenyl)sulfonyl-N-[2-(4-methylphenyl)ethyl]piperidine-1-carboxamide (CID 57036952) is 3-(3-chlorophenyl)sulfonyl-N-[2-(4-methylphenyl)ethyl]piperidine-1-carboxamide.
What is the SMILES notation for 3-(3-chlorophenyl)sulfonyl-N-[2-(4-methylphenyl)ethyl]piperidine-1-carboxamide?
The canonical SMILES for 3-(3-chlorophenyl)sulfonyl-N-[2-(4-methylphenyl)ethyl]piperidine-1-carboxamide is Cc1ccc(CCNC(=O)N2CCCC(S(=O)(=O)c3cccc(Cl)c3)C2)cc1.
What is the InChIKey of 3-(3-chlorophenyl)sulfonyl-N-[2-(4-methylphenyl)ethyl]piperidine-1-carboxamide?
The InChIKey is AUYAMWQIXUPUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O3S/c1-16-7-9-17(10-8-16)11-12-23-21(25)24-13-3-6-20(15-24)28(26,27)19-5-2-4-18(22)14-19/h2,4-5,7-10,14,20H,3,6,11-13,15H2,1H3,(H,23,25).
What are the key properties of 3-(3-chlorophenyl)sulfonyl-N-[2-(4-methylphenyl)ethyl]piperidine-1-carboxamide?
3-(3-chlorophenyl)sulfonyl-N-[2-(4-methylphenyl)ethyl]piperidine-1-carboxamide has a molecular weight of 420.96 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)sulfonyl-N-[2-(4-methylphenyl)ethyl]piperidine-1-carboxamide is sourced from PubChem (CID 57036952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).