1-(3-chloro-2-methylphenyl)sulfonyl-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide

C21H25ClN2O3S — CID 58702028

IUPAC1-(3-chloro-2-methylphenyl)sulfonyl-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide
SMILESCc1ccccc1CNC(=O)C1CCCN(S(=O)(=O)c2cccc(Cl)c2C)C1
InChIInChI=1S/C21H25ClN2O3S/c1-15-7-3-4-8-17(15)13-23-21(25)18-9-6-12-24(14-18)28(26,27)20-11-5-10-19(22)16(20)2/h3-5,7-8,10-11,18H,6,9,12-14H2,1-2H3,(H,23,25)
InChIKeyYFABUXZPKNDBAK-UHFFFAOYSA-N
MW420.96 g/mol
LogP3.67
Rot. Bonds5

About 1-(3-chloro-2-methylphenyl)sulfonyl-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide

1-(3-chloro-2-methylphenyl)sulfonyl-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 58702028) has the molecular formula C21H25ClN2O3S and a molecular weight of 420.96 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)sulfonyl-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)sulfonyl-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide
PubChem CID58702028
Molecular FormulaC21H25ClN2O3S
Molecular Weight420.96 g/mol
Exact Mass420.13
IUPAC Name1-(3-chloro-2-methylphenyl)sulfonyl-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide
SMILESCc1ccccc1CNC(=O)C1CCCN(S(=O)(=O)c2cccc(Cl)c2C)C1
InChIInChI=1S/C21H25ClN2O3S/c1-15-7-3-4-8-17(15)13-23-21(25)18-9-6-12-24(14-18)28(26,27)20-11-5-10-19(22)16(20)2/h3-5,7-8,10-11,18H,6,9,12-14H2,1-2H3,(H,23,25)
InChIKeyYFABUXZPKNDBAK-UHFFFAOYSA-N
XLogP3.67
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 ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-2-methylphenyl)sulfonyl-N-(3-phenylpropyl)piperidine-3-carboxamide
CID 58702041
(3S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(3S)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]piperidine-3-carboxamide
CID 58656350
(3S)-1-(3-chloro-4-methylphenyl)sulfonyl-N-[(2-chlorophenyl)methyl]piperidine-3-carboxamide
CID 1456805
(3R)-1-(3-chloro-2-methylphenyl)sulfonyl-3-methyl-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide
CID 95088208
N-[(2-chlorophenyl)methyl]-1-[(2-methylphenyl)methyl]piperidine-3-carboxamide
CID 43924153
1-[cyclohexyl(methyl)sulfamoyl]-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide
CID 22552894
(3R)-1-(2,5-dimethylphenyl)sulfonyl-N-(naphthalen-1-ylmethyl)piperidine-3-carboxamide
CID 100779760
(3R)-N-[(2-methylphenyl)methyl]-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide
CID 97044170
N-[(2-chlorophenyl)methyl]-1-propylsulfonylpiperidine-3-carboxamide
CID 4115045
N-[(2-methylphenyl)methyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 27839070
(3S)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide
CID 93055487
1-(3-chloro-2-methylphenyl)sulfonyl-N-(3-hydroxycyclohexyl)piperidine-3-carboxamide
CID 69263233

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)sulfonyl-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of 1-(3-chloro-2-methylphenyl)sulfonyl-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide (CID 58702028) is 1-(3-chloro-2-methylphenyl)sulfonyl-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)sulfonyl-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)sulfonyl-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide is Cc1ccccc1CNC(=O)C1CCCN(S(=O)(=O)c2cccc(Cl)c2C)C1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)sulfonyl-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is YFABUXZPKNDBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O3S/c1-15-7-3-4-8-17(15)13-23-21(25)18-9-6-12-24(14-18)28(26,27)20-11-5-10-19(22)16(20)2/h3-5,7-8,10-11,18H,6,9,12-14H2,1-2H3,(H,23,25).
What are the key properties of 1-(3-chloro-2-methylphenyl)sulfonyl-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide?
1-(3-chloro-2-methylphenyl)sulfonyl-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 420.96 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)sulfonyl-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 58702028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).