(3S)-1-benzyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]piperidine-3-carboxamide

C21H27N3O3S — CID 100777396

IUPAC(3S)-1-benzyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]piperidine-3-carboxamide
SMILESCNS(=O)(=O)c1ccc(C)c(NC(=O)[C@H]2CCCN(Cc3ccccc3)C2)c1
InChIInChI=1S/C21H27N3O3S/c1-16-10-11-19(28(26,27)22-2)13-20(16)23-21(25)18-9-6-12-24(15-18)14-17-7-4-3-5-8-17/h3-5,7-8,10-11,13,18,22H,6,9,12,14-15H2,1-2H3,(H,23,25)/t18-/m0/s1
InChIKeyPPDMUIONHXMNCI-SFHVURJKSA-N
MW401.53 g/mol
LogP2.75
Rot. Bonds6

About (3S)-1-benzyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]piperidine-3-carboxamide

(3S)-1-benzyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]piperidine-3-carboxamide (PubChem CID 100777396) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is (3S)-1-benzyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-benzyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]piperidine-3-carboxamide
PubChem CID100777396
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name(3S)-1-benzyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]piperidine-3-carboxamide
SMILESCNS(=O)(=O)c1ccc(C)c(NC(=O)[C@H]2CCCN(Cc3ccccc3)C2)c1
InChIInChI=1S/C21H27N3O3S/c1-16-10-11-19(28(26,27)22-2)13-20(16)23-21(25)18-9-6-12-24(15-18)14-17-7-4-3-5-8-17/h3-5,7-8,10-11,13,18,22H,6,9,12,14-15H2,1-2H3,(H,23,25)/t18-/m0/s1
InChIKeyPPDMUIONHXMNCI-SFHVURJKSA-N
XLogP2.75
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-N-(2,5-dimethylphenyl)piperidine-3-carboxamide
CID 43919133
(3S)-1-benzyl-N-(2-methylphenyl)piperidine-3-carboxamide
CID 93490302
N-(2,5-dimethylphenyl)-1-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 43919136
(3R)-1-benzyl-N-(2,3-dimethylphenyl)piperidine-3-carboxamide
CID 93490945
(3S)-1-benzyl-N-(3,4-dimethylphenyl)piperidine-3-carboxamide
CID 93490442
(3S)-1-[(2,6-dichlorophenyl)methyl]-N-[5-(dimethylsulfamoyl)-2-methylphenyl]piperidine-3-carboxamide
CID 100778503
(3R)-1-benzyl-N-(1,4-dimethyl-6-oxo-3-pyridinyl)piperidine-3-carboxamide
CID 124507659
N-(5-chloro-2-methylphenyl)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 43921606
N-(5-chloro-2-methylphenyl)-1-[(2-chlorophenyl)methyl]piperidine-3-carboxamide
CID 43921598
1-[(4-bromophenyl)methyl]-N-(5-chloro-2-methylphenyl)piperidine-3-carboxamide
CID 43921604
(3S)-1-benzyl-N-(2,6-dimethylphenyl)piperidine-3-carboxamide
CID 801756
1-benzyl-N-(2-chlorophenyl)piperidine-3-carboxamide
CID 43919369

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-benzyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]piperidine-3-carboxamide (CID 100777396) is (3S)-1-benzyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-benzyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-benzyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]piperidine-3-carboxamide is CNS(=O)(=O)c1ccc(C)c(NC(=O)[C@H]2CCCN(Cc3ccccc3)C2)c1.
What is the InChIKey of (3S)-1-benzyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]piperidine-3-carboxamide?
The InChIKey is PPDMUIONHXMNCI-SFHVURJKSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-16-10-11-19(28(26,27)22-2)13-20(16)23-21(25)18-9-6-12-24(15-18)14-17-7-4-3-5-8-17/h3-5,7-8,10-11,13,18,22H,6,9,12,14-15H2,1-2H3,(H,23,25)/t18-/m0/s1.
What are the key properties of (3S)-1-benzyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]piperidine-3-carboxamide?
(3S)-1-benzyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]piperidine-3-carboxamide has a molecular weight of 401.53 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 100777396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).