(3R)-1-[(2-chlorophenyl)methylsulfonyl]-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide

C21H25ClN2O3S — CID 92642351

IUPAC(3R)-1-[(2-chlorophenyl)methylsulfonyl]-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
SMILESCc1cccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccccc3Cl)C2)c1
InChIInChI=1S/C21H25ClN2O3S/c1-16-6-4-7-17(12-16)13-23-21(25)18-9-5-11-24(14-18)28(26,27)15-19-8-2-3-10-20(19)22/h2-4,6-8,10,12,18H,5,9,11,13-15H2,1H3,(H,23,25)/t18-/m1/s1
InChIKeyMAUDOKHAMGRWMQ-GOSISDBHSA-N
MW420.96 g/mol
LogP3.51
Rot. Bonds6

About (3R)-1-[(2-chlorophenyl)methylsulfonyl]-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide

(3R)-1-[(2-chlorophenyl)methylsulfonyl]-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 92642351) has the molecular formula C21H25ClN2O3S and a molecular weight of 420.96 g/mol. Its IUPAC name is (3R)-1-[(2-chlorophenyl)methylsulfonyl]-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[(2-chlorophenyl)methylsulfonyl]-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
PubChem CID92642351
Molecular FormulaC21H25ClN2O3S
Molecular Weight420.96 g/mol
Exact Mass420.13
IUPAC Name(3R)-1-[(2-chlorophenyl)methylsulfonyl]-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
SMILESCc1cccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccccc3Cl)C2)c1
InChIInChI=1S/C21H25ClN2O3S/c1-16-6-4-7-17(12-16)13-23-21(25)18-9-5-11-24(14-18)28(26,27)15-19-8-2-3-10-20(19)22/h2-4,6-8,10,12,18H,5,9,11,13-15H2,1H3,(H,23,25)/t18-/m1/s1
InChIKeyMAUDOKHAMGRWMQ-GOSISDBHSA-N
XLogP3.51
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.96
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-benzylsulfonyl-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 92642299
1-ethylsulfonyl-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 47001087
(3R)-N-[(3-methylphenyl)methyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 94016222
1-(2,5-dichlorophenyl)sulfonyl-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 133159708
(3S)-1-[(2-chlorophenyl)methylsulfonyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide
CID 92641545
1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 133189340
N-[(3-methylphenyl)methyl]-1-(4-methylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide
CID 20887286
1-(2,5-dimethylphenyl)sulfonyl-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 133254889
1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 133189194
1-[(2-fluorophenyl)methylsulfonyl]-N-[(3-methylphenyl)methyl]piperidine-4-carboxamide
CID 28571919
1-[(2-chlorophenyl)methylsulfonyl]-N-[3-(3-methylphenyl)propyl]piperidine-4-carboxamide
CID 46771864
N-[(2-chlorophenyl)methyl]-1-propylsulfonylpiperidine-3-carboxamide
CID 4115045

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(2-chlorophenyl)methylsulfonyl]-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-[(2-chlorophenyl)methylsulfonyl]-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide (CID 92642351) is (3R)-1-[(2-chlorophenyl)methylsulfonyl]-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[(2-chlorophenyl)methylsulfonyl]-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[(2-chlorophenyl)methylsulfonyl]-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide is Cc1cccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccccc3Cl)C2)c1.
What is the InChIKey of (3R)-1-[(2-chlorophenyl)methylsulfonyl]-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is MAUDOKHAMGRWMQ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H25ClN2O3S/c1-16-6-4-7-17(12-16)13-23-21(25)18-9-5-11-24(14-18)28(26,27)15-19-8-2-3-10-20(19)22/h2-4,6-8,10,12,18H,5,9,11,13-15H2,1H3,(H,23,25)/t18-/m1/s1.
What are the key properties of (3R)-1-[(2-chlorophenyl)methylsulfonyl]-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide?
(3R)-1-[(2-chlorophenyl)methylsulfonyl]-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 420.96 g/mol, XLogP of 3.51, 6 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-[(3-methylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 92642351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).