(3R)-N-methyl-N-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide

C22H28N2O3S — CID 100665394

IUPAC(3R)-N-methyl-N-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCc1ccc(CN(C)C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C22H28N2O3S/c1-17-6-10-19(11-7-17)15-23(3)22(25)20-5-4-14-24(16-20)28(26,27)21-12-8-18(2)9-13-21/h6-13,20H,4-5,14-16H2,1-3H3/t20-/m1/s1
InChIKeyJBZYDTVVZOPQDZ-HXUWFJFHSA-N
MW400.54 g/mol
LogP3.36
Rot. Bonds5

About (3R)-N-methyl-N-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide

(3R)-N-methyl-N-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 100665394) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is (3R)-N-methyl-N-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-methyl-N-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID100665394
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name(3R)-N-methyl-N-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCc1ccc(CN(C)C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C22H28N2O3S/c1-17-6-10-19(11-7-17)15-23(3)22(25)20-5-4-14-24(16-20)28(26,27)21-12-8-18(2)9-13-21/h6-13,20H,4-5,14-16H2,1-3H3/t20-/m1/s1
InChIKeyJBZYDTVVZOPQDZ-HXUWFJFHSA-N
XLogP3.36
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-(dimethylsulfamoyl)-N-methyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 28631723
(3S)-N,N-dimethyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 30156240
N-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)sulfonyl-N-methylpiperidine-3-carboxamide
CID 55407096
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 86945874
(3R)-1-(4-fluorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 100800248
1-(4-bromophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 24641369
(3S)-1-(4-ethoxyphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 125050637
(3R)-1-(4-methoxy-3-methylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 100800732
(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-N-methylpiperidine-3-carboxamide
CID 28954361
N-benzyl-N-methyl-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 5110733
N-benzyl-1-(3,4-dimethoxyphenyl)sulfonyl-N-methylpiperidine-3-carboxamide
CID 6490719
1-(2-methoxy-5-methylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 133159737

Frequently Asked Questions

What is the IUPAC name of (3R)-N-methyl-N-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3R)-N-methyl-N-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide (CID 100665394) is (3R)-N-methyl-N-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-methyl-N-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-N-methyl-N-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide is Cc1ccc(CN(C)C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1.
What is the InChIKey of (3R)-N-methyl-N-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is JBZYDTVVZOPQDZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-17-6-10-19(11-7-17)15-23(3)22(25)20-5-4-14-24(16-20)28(26,27)21-12-8-18(2)9-13-21/h6-13,20H,4-5,14-16H2,1-3H3/t20-/m1/s1.
What are the key properties of (3R)-N-methyl-N-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
(3R)-N-methyl-N-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 400.54 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-methyl-N-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 100665394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).