3-methyl-1-[2-(4-methylsulfonylphenyl)acetyl]piperidine-3-carbonitrile

C16H20N2O3S — CID 131916094

IUPAC3-methyl-1-[2-(4-methylsulfonylphenyl)acetyl]piperidine-3-carbonitrile
SMILESCC1(C#N)CCCN(C(=O)Cc2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C16H20N2O3S/c1-16(11-17)8-3-9-18(12-16)15(19)10-13-4-6-14(7-5-13)22(2,20)21/h4-7H,3,8-10,12H2,1-2H3
InChIKeyKQUQUPOMZNCQRY-UHFFFAOYSA-N
MW320.41 g/mol
LogP1.78
Rot. Bonds3

About 3-methyl-1-[2-(4-methylsulfonylphenyl)acetyl]piperidine-3-carbonitrile

3-methyl-1-[2-(4-methylsulfonylphenyl)acetyl]piperidine-3-carbonitrile (PubChem CID 131916094) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 3-methyl-1-[2-(4-methylsulfonylphenyl)acetyl]piperidine-3-carbonitrile.

Molecular Properties

Compound Name3-methyl-1-[2-(4-methylsulfonylphenyl)acetyl]piperidine-3-carbonitrile
PubChem CID131916094
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name3-methyl-1-[2-(4-methylsulfonylphenyl)acetyl]piperidine-3-carbonitrile
SMILESCC1(C#N)CCCN(C(=O)Cc2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C16H20N2O3S/c1-16(11-17)8-3-9-18(12-16)15(19)10-13-4-6-14(7-5-13)22(2,20)21/h4-7H,3,8-10,12H2,1-2H3
InChIKeyKQUQUPOMZNCQRY-UHFFFAOYSA-N
XLogP1.78
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-methyl-1-[2-(4-methylsulfonylphenyl)acetyl]piperidine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-1-[2-[4-(dimethylamino)phenyl]acetyl]-3-methylpiperidine-3-carbonitrile
CID 99974497
2-(4-methylsulfonylphenyl)-1-[(5S)-2-oxa-9-azaspiro[4.5]decan-9-yl]ethanone
CID 97125075
1-(4-methylpiperazin-1-yl)-2-(4-methylsulfonylphenyl)ethanone
CID 110771273
4-[2-(3-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]benzonitrile
CID 115874899
2-(4-methylsulfonylphenyl)-1-spiro[4,5-dihydro-1H-cyclopenta[d]pyrazole-6,3'-piperidine]-1'-ylethanone
CID 138810637
1'-[2-(4-methylsulfonylphenyl)acetyl]spiro[1,3-dihydroquinazoline-2,3'-piperidine]-4-one
CID 110219356
3-methyl-1-[2-(2-methylimidazol-1-yl)acetyl]piperidine-3-carbonitrile
CID 131922462
1-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-2-(4-methylsulfonylphenyl)ethanone
CID 138380259
2-(4-aminophenyl)-1-(3,3-dimethylpiperidin-1-yl)ethanone;hydrochloride
CID 119734675
(4aS,8aS)-1-methyl-7-[2-(4-methylsulfonylphenyl)acetyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135103539
2-[(4-methylsulfonylphenyl)methylamino]-1-piperidin-1-ylethanone
CID 61066727
(3S)-1-[2-(furan-2-yl)-2-oxoacetyl]-3-methylpiperidine-3-carbonitrile
CID 99934268

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-(4-methylsulfonylphenyl)acetyl]piperidine-3-carbonitrile?
The IUPAC name of 3-methyl-1-[2-(4-methylsulfonylphenyl)acetyl]piperidine-3-carbonitrile (CID 131916094) is 3-methyl-1-[2-(4-methylsulfonylphenyl)acetyl]piperidine-3-carbonitrile.
What is the SMILES notation for 3-methyl-1-[2-(4-methylsulfonylphenyl)acetyl]piperidine-3-carbonitrile?
The canonical SMILES for 3-methyl-1-[2-(4-methylsulfonylphenyl)acetyl]piperidine-3-carbonitrile is CC1(C#N)CCCN(C(=O)Cc2ccc(S(C)(=O)=O)cc2)C1.
What is the InChIKey of 3-methyl-1-[2-(4-methylsulfonylphenyl)acetyl]piperidine-3-carbonitrile?
The InChIKey is KQUQUPOMZNCQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-16(11-17)8-3-9-18(12-16)15(19)10-13-4-6-14(7-5-13)22(2,20)21/h4-7H,3,8-10,12H2,1-2H3.
What are the key properties of 3-methyl-1-[2-(4-methylsulfonylphenyl)acetyl]piperidine-3-carbonitrile?
3-methyl-1-[2-(4-methylsulfonylphenyl)acetyl]piperidine-3-carbonitrile has a molecular weight of 320.41 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-(4-methylsulfonylphenyl)acetyl]piperidine-3-carbonitrile is sourced from PubChem (CID 131916094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).