(3R)-3-methyl-N-[(2-methylphenyl)methyl]-1-(3-methylphenyl)sulfonylpiperidine-3-carboxamide

C22H28N2O3S — CID 95088204

IUPAC(3R)-3-methyl-N-[(2-methylphenyl)methyl]-1-(3-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCc1cccc(S(=O)(=O)N2CCC[C@@](C)(C(=O)NCc3ccccc3C)C2)c1
InChIInChI=1S/C22H28N2O3S/c1-17-8-6-11-20(14-17)28(26,27)24-13-7-12-22(3,16-24)21(25)23-15-19-10-5-4-9-18(19)2/h4-6,8-11,14H,7,12-13,15-16H2,1-3H3,(H,23,25)/t22-/m1/s1
InChIKeyLDNJRMQVMFRAIE-JOCHJYFZSA-N
MW400.54 g/mol
LogP3.41
Rot. Bonds5

About (3R)-3-methyl-N-[(2-methylphenyl)methyl]-1-(3-methylphenyl)sulfonylpiperidine-3-carboxamide

(3R)-3-methyl-N-[(2-methylphenyl)methyl]-1-(3-methylphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 95088204) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is (3R)-3-methyl-N-[(2-methylphenyl)methyl]-1-(3-methylphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-3-methyl-N-[(2-methylphenyl)methyl]-1-(3-methylphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID95088204
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name(3R)-3-methyl-N-[(2-methylphenyl)methyl]-1-(3-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCc1cccc(S(=O)(=O)N2CCC[C@@](C)(C(=O)NCc3ccccc3C)C2)c1
InChIInChI=1S/C22H28N2O3S/c1-17-8-6-11-20(14-17)28(26,27)24-13-7-12-22(3,16-24)21(25)23-15-19-10-5-4-9-18(19)2/h4-6,8-11,14H,7,12-13,15-16H2,1-3H3,(H,23,25)/t22-/m1/s1
InChIKeyLDNJRMQVMFRAIE-JOCHJYFZSA-N
XLogP3.41
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-(2,4-dimethylphenyl)sulfonyl-3-methyl-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide
CID 95088188
(3R)-1-(3-chloro-4-fluorophenyl)sulfonyl-3-methyl-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide
CID 93071380
1-(3-chloro-4-fluorophenyl)sulfonyl-3-methyl-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide
CID 53011236
(3R)-1-(4-cyclohexylphenyl)sulfonyl-3-methyl-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide
CID 95088178
N-[(4-methoxyphenyl)methyl]-3-methyl-1-(3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 53117443
(3R)-1-(2-chlorophenyl)sulfonyl-3-methyl-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide
CID 95088198
(3R)-1-(3-chloro-2-methylphenyl)sulfonyl-3-methyl-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide
CID 95088208
(3R)-3-methyl-1-(3-methylbenzoyl)-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide
CID 95087371
3-methyl-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 63135546
(3R)-1-(3,4-dimethylphenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95088416
(3R)-1-(3,4-dimethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95088296
N-[(2-methylphenyl)methyl]-1-(3-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 113003987

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-N-[(2-methylphenyl)methyl]-1-(3-methylphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3R)-3-methyl-N-[(2-methylphenyl)methyl]-1-(3-methylphenyl)sulfonylpiperidine-3-carboxamide (CID 95088204) is (3R)-3-methyl-N-[(2-methylphenyl)methyl]-1-(3-methylphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-3-methyl-N-[(2-methylphenyl)methyl]-1-(3-methylphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-3-methyl-N-[(2-methylphenyl)methyl]-1-(3-methylphenyl)sulfonylpiperidine-3-carboxamide is Cc1cccc(S(=O)(=O)N2CCC[C@@](C)(C(=O)NCc3ccccc3C)C2)c1.
What is the InChIKey of (3R)-3-methyl-N-[(2-methylphenyl)methyl]-1-(3-methylphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is LDNJRMQVMFRAIE-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-17-8-6-11-20(14-17)28(26,27)24-13-7-12-22(3,16-24)21(25)23-15-19-10-5-4-9-18(19)2/h4-6,8-11,14H,7,12-13,15-16H2,1-3H3,(H,23,25)/t22-/m1/s1.
What are the key properties of (3R)-3-methyl-N-[(2-methylphenyl)methyl]-1-(3-methylphenyl)sulfonylpiperidine-3-carboxamide?
(3R)-3-methyl-N-[(2-methylphenyl)methyl]-1-(3-methylphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 400.54 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-N-[(2-methylphenyl)methyl]-1-(3-methylphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 95088204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).