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

C21H25ClN2O3S — CID 92641578

IUPAC(3R)-1-[(2-chlorophenyl)methylsulfonyl]-N-(2,3-dimethylphenyl)piperidine-3-carboxamide
SMILESCc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccccc3Cl)C2)c1C
InChIInChI=1S/C21H25ClN2O3S/c1-15-7-5-11-20(16(15)2)23-21(25)17-9-6-12-24(13-17)28(26,27)14-18-8-3-4-10-19(18)22/h3-5,7-8,10-11,17H,6,9,12-14H2,1-2H3,(H,23,25)/t17-/m1/s1
InChIKeyULKUAUMCQUWVHR-QGZVFWFLSA-N
MW420.96 g/mol
LogP4.14
Rot. Bonds5

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

(3R)-1-[(2-chlorophenyl)methylsulfonyl]-N-(2,3-dimethylphenyl)piperidine-3-carboxamide (PubChem CID 92641578) has the molecular formula C21H25ClN2O3S and a molecular weight of 420.96 g/mol. Its IUPAC name is (3R)-1-[(2-chlorophenyl)methylsulfonyl]-N-(2,3-dimethylphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[(2-chlorophenyl)methylsulfonyl]-N-(2,3-dimethylphenyl)piperidine-3-carboxamide
PubChem CID92641578
Molecular FormulaC21H25ClN2O3S
Molecular Weight420.96 g/mol
Exact Mass420.13
IUPAC Name(3R)-1-[(2-chlorophenyl)methylsulfonyl]-N-(2,3-dimethylphenyl)piperidine-3-carboxamide
SMILESCc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccccc3Cl)C2)c1C
InChIInChI=1S/C21H25ClN2O3S/c1-15-7-5-11-20(16(15)2)23-21(25)17-9-6-12-24(13-17)28(26,27)14-18-8-3-4-10-19(18)22/h3-5,7-8,10-11,17H,6,9,12-14H2,1-2H3,(H,23,25)/t17-/m1/s1
InChIKeyULKUAUMCQUWVHR-QGZVFWFLSA-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-[(2-chlorophenyl)methylsulfonyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide
CID 92641545
(3R)-1-[(2-chlorophenyl)methylsulfonyl]-N-naphthalen-1-ylpiperidine-3-carboxamide
CID 92641554
(3R)-1-[(2-chlorophenyl)methylsulfonyl]-N-(2-methylsulfanylphenyl)piperidine-3-carboxamide
CID 92641636
1-[(2-chlorophenyl)methyl]-N-(2,3-dimethylphenyl)piperidine-3-carboxamide
CID 43920320
(3R)-N-(5-chloro-2-methylphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641466
N-(3-chloro-2-methylphenyl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 50811103
(3R)-N-(4-chlorophenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641424
1-ethylsulfonyl-N-(2-methylphenyl)piperidine-3-carboxamide
CID 6472618
N-(3-chloro-2-methylphenyl)-1-propylsulfonylpiperidine-3-carboxamide
CID 55647082
(3S)-N-(2,3-dimethylphenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 28566089
(3R)-N-(3-acetylphenyl)-1-[(2-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641632
N-(2,4-dimethylphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 50808701

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(2-chlorophenyl)methylsulfonyl]-N-(2,3-dimethylphenyl)piperidine-3-carboxamide?
The IUPAC name of (3R)-1-[(2-chlorophenyl)methylsulfonyl]-N-(2,3-dimethylphenyl)piperidine-3-carboxamide (CID 92641578) is (3R)-1-[(2-chlorophenyl)methylsulfonyl]-N-(2,3-dimethylphenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[(2-chlorophenyl)methylsulfonyl]-N-(2,3-dimethylphenyl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[(2-chlorophenyl)methylsulfonyl]-N-(2,3-dimethylphenyl)piperidine-3-carboxamide is Cc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccccc3Cl)C2)c1C.
What is the InChIKey of (3R)-1-[(2-chlorophenyl)methylsulfonyl]-N-(2,3-dimethylphenyl)piperidine-3-carboxamide?
The InChIKey is ULKUAUMCQUWVHR-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H25ClN2O3S/c1-15-7-5-11-20(16(15)2)23-21(25)17-9-6-12-24(13-17)28(26,27)14-18-8-3-4-10-19(18)22/h3-5,7-8,10-11,17H,6,9,12-14H2,1-2H3,(H,23,25)/t17-/m1/s1.
What are the key properties of (3R)-1-[(2-chlorophenyl)methylsulfonyl]-N-(2,3-dimethylphenyl)piperidine-3-carboxamide?
(3R)-1-[(2-chlorophenyl)methylsulfonyl]-N-(2,3-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 (3R)-1-[(2-chlorophenyl)methylsulfonyl]-N-(2,3-dimethylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 92641578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).