(3R)-N-benzyl-N-(cyanomethyl)-1-methylsulfonylpiperidine-3-carboxamide

C16H21N3O3S — CID 94537667

IUPAC(3R)-N-benzyl-N-(cyanomethyl)-1-methylsulfonylpiperidine-3-carboxamide
SMILESCS(=O)(=O)N1CCC[C@@H](C(=O)N(CC#N)Cc2ccccc2)C1
InChIInChI=1S/C16H21N3O3S/c1-23(21,22)19-10-5-8-15(13-19)16(20)18(11-9-17)12-14-6-3-2-4-7-14/h2-4,6-7,15H,5,8,10-13H2,1H3/t15-/m1/s1
InChIKeyBNDGZEZVLIEDSO-OAHLLOKOSA-N
MW335.43 g/mol
LogP1.21
Rot. Bonds5

About (3R)-N-benzyl-N-(cyanomethyl)-1-methylsulfonylpiperidine-3-carboxamide

(3R)-N-benzyl-N-(cyanomethyl)-1-methylsulfonylpiperidine-3-carboxamide (PubChem CID 94537667) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is (3R)-N-benzyl-N-(cyanomethyl)-1-methylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-benzyl-N-(cyanomethyl)-1-methylsulfonylpiperidine-3-carboxamide
PubChem CID94537667
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name(3R)-N-benzyl-N-(cyanomethyl)-1-methylsulfonylpiperidine-3-carboxamide
SMILESCS(=O)(=O)N1CCC[C@@H](C(=O)N(CC#N)Cc2ccccc2)C1
InChIInChI=1S/C16H21N3O3S/c1-23(21,22)19-10-5-8-15(13-19)16(20)18(11-9-17)12-14-6-3-2-4-7-14/h2-4,6-7,15H,5,8,10-13H2,1H3/t15-/m1/s1
InChIKeyBNDGZEZVLIEDSO-OAHLLOKOSA-N
XLogP1.21
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N-(cyanomethyl)cyclopropanecarboxamide
CID 61035902
N-benzyl-N-(4-methylphenyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 43043853
N-benzyl-1-(4-chlorophenyl)sulfonyl-N-ethylpiperidine-3-carboxamide
CID 18148402
N-benzyl-N-(cyanomethyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 55864228
(3R)-N,N-dimethyl-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 30384764
(3S)-N,N-dimethyl-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 30384770
(3R)-N,N-dibenzyl-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 100780190
(4-benzylpiperazin-1-yl)-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone
CID 7376452
(3R)-N-benzyl-N-ethyl-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 71737579
(3S)-N-benzyl-N-ethyl-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 71737581
N-benzyl-N-(cyanomethyl)pyrrolidine-3-carboxamide
CID 63005731
(3R)-N-[(4-chlorophenyl)methyl]-N-methyl-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 92683172

Frequently Asked Questions

What is the IUPAC name of (3R)-N-benzyl-N-(cyanomethyl)-1-methylsulfonylpiperidine-3-carboxamide?
The IUPAC name of (3R)-N-benzyl-N-(cyanomethyl)-1-methylsulfonylpiperidine-3-carboxamide (CID 94537667) is (3R)-N-benzyl-N-(cyanomethyl)-1-methylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-benzyl-N-(cyanomethyl)-1-methylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-N-benzyl-N-(cyanomethyl)-1-methylsulfonylpiperidine-3-carboxamide is CS(=O)(=O)N1CCC[C@@H](C(=O)N(CC#N)Cc2ccccc2)C1.
What is the InChIKey of (3R)-N-benzyl-N-(cyanomethyl)-1-methylsulfonylpiperidine-3-carboxamide?
The InChIKey is BNDGZEZVLIEDSO-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-23(21,22)19-10-5-8-15(13-19)16(20)18(11-9-17)12-14-6-3-2-4-7-14/h2-4,6-7,15H,5,8,10-13H2,1H3/t15-/m1/s1.
What are the key properties of (3R)-N-benzyl-N-(cyanomethyl)-1-methylsulfonylpiperidine-3-carboxamide?
(3R)-N-benzyl-N-(cyanomethyl)-1-methylsulfonylpiperidine-3-carboxamide has a molecular weight of 335.43 g/mol, XLogP of 1.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-benzyl-N-(cyanomethyl)-1-methylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 94537667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).