N-[4-(cyanomethyl)phenyl]-1-methylsulfonylpiperidine-3-carboxamide

C15H19N3O3S — CID 50946331

IUPACN-[4-(cyanomethyl)phenyl]-1-methylsulfonylpiperidine-3-carboxamide
SMILESCS(=O)(=O)N1CCCC(C(=O)Nc2ccc(CC#N)cc2)C1
InChIInChI=1S/C15H19N3O3S/c1-22(20,21)18-10-2-3-13(11-18)15(19)17-14-6-4-12(5-7-14)8-9-16/h4-7,13H,2-3,8,10-11H2,1H3,(H,17,19)
InChIKeyMCJCMXLHSWWMNU-UHFFFAOYSA-N
MW321.40 g/mol
LogP1.36
Rot. Bonds4

About N-[4-(cyanomethyl)phenyl]-1-methylsulfonylpiperidine-3-carboxamide

N-[4-(cyanomethyl)phenyl]-1-methylsulfonylpiperidine-3-carboxamide (PubChem CID 50946331) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is N-[4-(cyanomethyl)phenyl]-1-methylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)phenyl]-1-methylsulfonylpiperidine-3-carboxamide
PubChem CID50946331
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC NameN-[4-(cyanomethyl)phenyl]-1-methylsulfonylpiperidine-3-carboxamide
SMILESCS(=O)(=O)N1CCCC(C(=O)Nc2ccc(CC#N)cc2)C1
InChIInChI=1S/C15H19N3O3S/c1-22(20,21)18-10-2-3-13(11-18)15(19)17-14-6-4-12(5-7-14)8-9-16/h4-7,13H,2-3,8,10-11H2,1H3,(H,17,19)
InChIKeyMCJCMXLHSWWMNU-UHFFFAOYSA-N
XLogP1.36
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-benzylsulfonyl-N-[4-(cyanomethyl)phenyl]piperidine-3-carboxamide
CID 92641334
(3R)-N-[4-(cyanomethyl)phenyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 9261324
(3R)-N-(4-ethylphenyl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 41447063
1-[(4-chlorophenyl)methyl]-N-[4-(cyanomethyl)phenyl]piperidine-3-carboxamide
CID 43921795
N-[4-(4-methylpiperazin-1-yl)phenyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 50945875
(3S)-1-[4-(cyanomethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 81120949
(3R)-1-ethylsulfonyl-N-(4-iodophenyl)piperidine-3-carboxamide
CID 41447084
(3R)-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 95119187
2-[3-[(1-methylsulfonylpiperidine-3-carbonyl)amino]phenyl]acetic acid
CID 154750724
1-(benzenesulfonyl)-N-(4-ethylphenyl)piperidine-3-carboxamide
CID 3153019
(3S)-N-(3-bromo-4-chlorophenyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 146337072
(3S)-1-(benzenesulfonyl)-N-(4-ethylphenyl)piperidine-3-carboxamide
CID 7283911

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)phenyl]-1-methylsulfonylpiperidine-3-carboxamide?
The IUPAC name of N-[4-(cyanomethyl)phenyl]-1-methylsulfonylpiperidine-3-carboxamide (CID 50946331) is N-[4-(cyanomethyl)phenyl]-1-methylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-[4-(cyanomethyl)phenyl]-1-methylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-[4-(cyanomethyl)phenyl]-1-methylsulfonylpiperidine-3-carboxamide is CS(=O)(=O)N1CCCC(C(=O)Nc2ccc(CC#N)cc2)C1.
What is the InChIKey of N-[4-(cyanomethyl)phenyl]-1-methylsulfonylpiperidine-3-carboxamide?
The InChIKey is MCJCMXLHSWWMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-22(20,21)18-10-2-3-13(11-18)15(19)17-14-6-4-12(5-7-14)8-9-16/h4-7,13H,2-3,8,10-11H2,1H3,(H,17,19).
What are the key properties of N-[4-(cyanomethyl)phenyl]-1-methylsulfonylpiperidine-3-carboxamide?
N-[4-(cyanomethyl)phenyl]-1-methylsulfonylpiperidine-3-carboxamide has a molecular weight of 321.40 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)phenyl]-1-methylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 50946331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).