(3S)-1-[(4-chlorophenyl)methylsulfonyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide

C21H25ClN2O3S — CID 92641894

IUPAC(3S)-1-[(4-chlorophenyl)methylsulfonyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide
SMILESCc1cccc(C)c1NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C21H25ClN2O3S/c1-15-5-3-6-16(2)20(15)23-21(25)18-7-4-12-24(13-18)28(26,27)14-17-8-10-19(22)11-9-17/h3,5-6,8-11,18H,4,7,12-14H2,1-2H3,(H,23,25)/t18-/m0/s1
InChIKeyRCXKYGVLCRJMJF-SFHVURJKSA-N
MW420.96 g/mol
LogP4.14
Rot. Bonds5

About (3S)-1-[(4-chlorophenyl)methylsulfonyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide

(3S)-1-[(4-chlorophenyl)methylsulfonyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide (PubChem CID 92641894) has the molecular formula C21H25ClN2O3S and a molecular weight of 420.96 g/mol. Its IUPAC name is (3S)-1-[(4-chlorophenyl)methylsulfonyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(4-chlorophenyl)methylsulfonyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide
PubChem CID92641894
Molecular FormulaC21H25ClN2O3S
Molecular Weight420.96 g/mol
Exact Mass420.13
IUPAC Name(3S)-1-[(4-chlorophenyl)methylsulfonyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide
SMILESCc1cccc(C)c1NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C21H25ClN2O3S/c1-15-5-3-6-16(2)20(15)23-21(25)18-7-4-12-24(13-18)28(26,27)14-17-8-10-19(22)11-9-17/h3,5-6,8-11,18H,4,7,12-14H2,1-2H3,(H,23,25)/t18-/m0/s1
InChIKeyRCXKYGVLCRJMJF-SFHVURJKSA-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

(3S)-1-[(4-chlorophenyl)methylsulfonyl]-N-(2-methyl-6-propan-2-ylphenyl)piperidine-3-carboxamide
CID 92642030
(3S)-1-[(2-chlorophenyl)methylsulfonyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide
CID 92641545
(3S)-N-(3-chlorophenyl)-1-[(4-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641906
1-[(4-chlorophenyl)methylsulfonyl]-N-(4-ethylphenyl)piperidine-3-carboxamide
CID 50810963
(3R)-1-[(4-chlorophenyl)methylsulfonyl]-N-(2-propan-2-ylphenyl)piperidine-3-carboxamide
CID 92642013
1-[(4-chlorophenyl)methylsulfonyl]-N-ethylpiperidine-3-carboxamide
CID 53289476
(3R)-N-(4-chlorophenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641424
methyl 2-[[(3S)-1-[(4-chlorophenyl)methylsulfonyl]piperidine-3-carbonyl]amino]benzoate
CID 92641920
1-[(4-chlorophenyl)methylsulfonyl]-N-(3,4-difluorophenyl)piperidine-3-carboxamide
CID 50810945
N-(3-chloro-2-methylphenyl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 50811103
(3R)-1-[(4-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641842
1-[(2-methylphenyl)methylsulfonyl]-N-(2,4,6-trimethylphenyl)piperidine-3-carboxamide
CID 66485434

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4-chlorophenyl)methylsulfonyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[(4-chlorophenyl)methylsulfonyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide (CID 92641894) is (3S)-1-[(4-chlorophenyl)methylsulfonyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(4-chlorophenyl)methylsulfonyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(4-chlorophenyl)methylsulfonyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide is Cc1cccc(C)c1NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1.
What is the InChIKey of (3S)-1-[(4-chlorophenyl)methylsulfonyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide?
The InChIKey is RCXKYGVLCRJMJF-SFHVURJKSA-N. The full InChI is InChI=1S/C21H25ClN2O3S/c1-15-5-3-6-16(2)20(15)23-21(25)18-7-4-12-24(13-18)28(26,27)14-17-8-10-19(22)11-9-17/h3,5-6,8-11,18H,4,7,12-14H2,1-2H3,(H,23,25)/t18-/m0/s1.
What are the key properties of (3S)-1-[(4-chlorophenyl)methylsulfonyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide?
(3S)-1-[(4-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-[(4-chlorophenyl)methylsulfonyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 92641894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).