(3S)-1-[(2-chlorophenyl)methylsulfonyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide

C21H25ClN2O3S — CID 92641545

IUPAC(3S)-1-[(2-chlorophenyl)methylsulfonyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide
SMILESCc1cccc(C)c1NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccccc2Cl)C1
InChIInChI=1S/C21H25ClN2O3S/c1-15-7-5-8-16(2)20(15)23-21(25)17-10-6-12-24(13-17)28(26,27)14-18-9-3-4-11-19(18)22/h3-5,7-9,11,17H,6,10,12-14H2,1-2H3,(H,23,25)/t17-/m0/s1
InChIKeyRETUOXWMJFCFKG-KRWDZBQOSA-N
MW420.96 g/mol
LogP4.14
Rot. Bonds5

About (3S)-1-[(2-chlorophenyl)methylsulfonyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide

(3S)-1-[(2-chlorophenyl)methylsulfonyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide (PubChem CID 92641545) has the molecular formula C21H25ClN2O3S and a molecular weight of 420.96 g/mol. Its IUPAC name is (3S)-1-[(2-chlorophenyl)methylsulfonyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(2-chlorophenyl)methylsulfonyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide
PubChem CID92641545
Molecular FormulaC21H25ClN2O3S
Molecular Weight420.96 g/mol
Exact Mass420.13
IUPAC Name(3S)-1-[(2-chlorophenyl)methylsulfonyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide
SMILESCc1cccc(C)c1NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccccc2Cl)C1
InChIInChI=1S/C21H25ClN2O3S/c1-15-7-5-8-16(2)20(15)23-21(25)17-10-6-12-24(13-17)28(26,27)14-18-9-3-4-11-19(18)22/h3-5,7-9,11,17H,6,10,12-14H2,1-2H3,(H,23,25)/t17-/m0/s1
InChIKeyRETUOXWMJFCFKG-KRWDZBQOSA-N
XLogP4.14
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 ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-[(2-chlorophenyl)methylsulfonyl]-N-(2,3-dimethylphenyl)piperidine-3-carboxamide
CID 92641578
1-[(2-methylphenyl)methylsulfonyl]-N-(2,4,6-trimethylphenyl)piperidine-3-carboxamide
CID 66485434
(3S)-1-[(4-chlorophenyl)methylsulfonyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide
CID 92641894
(3R)-N-(4-chlorophenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641424
(3R)-1-[(2-chlorophenyl)methylsulfonyl]-N-naphthalen-1-ylpiperidine-3-carboxamide
CID 92641554
(3R)-N-(3-acetylphenyl)-1-[(2-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641632
(3R)-1-[(2-chlorophenyl)methylsulfonyl]-N-(2-methylsulfanylphenyl)piperidine-3-carboxamide
CID 92641636
1-[(2-chlorophenyl)methylsulfonyl]-N-(3-fluorophenyl)piperidine-3-carboxamide
CID 50809028
(3S)-1-[(2-chlorophenyl)methylsulfonyl]-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide
CID 92641615
(3R)-N-(5-chloro-2-methylphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641466
(3S)-N-(4-methylphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641405
(3S)-1-[(2-chlorophenyl)methylsulfonyl]-N-cyclohexylpiperidine-3-carboxamide
CID 92641525

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2-chlorophenyl)methylsulfonyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[(2-chlorophenyl)methylsulfonyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide (CID 92641545) is (3S)-1-[(2-chlorophenyl)methylsulfonyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(2-chlorophenyl)methylsulfonyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(2-chlorophenyl)methylsulfonyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide is Cc1cccc(C)c1NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccccc2Cl)C1.
What is the InChIKey of (3S)-1-[(2-chlorophenyl)methylsulfonyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide?
The InChIKey is RETUOXWMJFCFKG-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25ClN2O3S/c1-15-7-5-8-16(2)20(15)23-21(25)17-10-6-12-24(13-17)28(26,27)14-18-9-3-4-11-19(18)22/h3-5,7-9,11,17H,6,10,12-14H2,1-2H3,(H,23,25)/t17-/m0/s1.
What are the key properties of (3S)-1-[(2-chlorophenyl)methylsulfonyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide?
(3S)-1-[(2-chlorophenyl)methylsulfonyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide has a molecular weight of 420.96 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2-chlorophenyl)methylsulfonyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 92641545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).