2-[[4-(dimethylamino)piperidin-1-yl]sulfonylmethyl]benzonitrile

C15H21N3O2S — CID 43586145

IUPAC2-[[4-(dimethylamino)piperidin-1-yl]sulfonylmethyl]benzonitrile
SMILESCN(C)C1CCN(S(=O)(=O)Cc2ccccc2C#N)CC1
InChIInChI=1S/C15H21N3O2S/c1-17(2)15-7-9-18(10-8-15)21(19,20)12-14-6-4-3-5-13(14)11-16/h3-6,15H,7-10,12H2,1-2H3
InChIKeyXMMLZVUCTIHSSU-UHFFFAOYSA-N
MW307.42 g/mol
LogP1.41
Rot. Bonds4

About 2-[[4-(dimethylamino)piperidin-1-yl]sulfonylmethyl]benzonitrile

2-[[4-(dimethylamino)piperidin-1-yl]sulfonylmethyl]benzonitrile (PubChem CID 43586145) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)piperidin-1-yl]sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-(dimethylamino)piperidin-1-yl]sulfonylmethyl]benzonitrile
PubChem CID43586145
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name2-[[4-(dimethylamino)piperidin-1-yl]sulfonylmethyl]benzonitrile
SMILESCN(C)C1CCN(S(=O)(=O)Cc2ccccc2C#N)CC1
InChIInChI=1S/C15H21N3O2S/c1-17(2)15-7-9-18(10-8-15)21(19,20)12-14-6-4-3-5-13(14)11-16/h3-6,15H,7-10,12H2,1-2H3
InChIKeyXMMLZVUCTIHSSU-UHFFFAOYSA-N
XLogP1.41
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile
CID 103834550
1-[(2-chlorophenyl)methylsulfonyl]-N,N-dimethylpiperidin-4-amine
CID 110868589
2-[[3-(methylamino)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
CID 115300309
2-[(3-propan-2-ylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile
CID 115752985
1-[(2-cyanophenyl)methylsulfonyl]-4-methylpiperidine-4-carbonitrile
CID 103990260
2-[(3-ethylpiperidin-1-yl)sulfonylmethyl]benzonitrile
CID 43430409
2-[(3-methylpiperazin-1-yl)sulfonylmethyl]benzonitrile
CID 65449385
2-[[(3S)-3-methylpiperazin-1-yl]sulfonylmethyl]benzonitrile
CID 104976491
2-(3,6-dihydro-2H-pyridin-1-ylsulfonylmethyl)benzonitrile
CID 103947033
2-[(3-ethyl-4-methylpiperazin-1-yl)sulfonylmethyl]benzonitrile
CID 63620460
2-[(4-hydroxy-4-methylazepan-1-yl)sulfonylmethyl]benzonitrile
CID 107404576
2-[(3,5-dioxopiperazin-1-yl)sulfonylmethyl]benzonitrile
CID 66084595

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylamino)piperidin-1-yl]sulfonylmethyl]benzonitrile?
The IUPAC name of 2-[[4-(dimethylamino)piperidin-1-yl]sulfonylmethyl]benzonitrile (CID 43586145) is 2-[[4-(dimethylamino)piperidin-1-yl]sulfonylmethyl]benzonitrile.
What is the SMILES notation for 2-[[4-(dimethylamino)piperidin-1-yl]sulfonylmethyl]benzonitrile?
The canonical SMILES for 2-[[4-(dimethylamino)piperidin-1-yl]sulfonylmethyl]benzonitrile is CN(C)C1CCN(S(=O)(=O)Cc2ccccc2C#N)CC1.
What is the InChIKey of 2-[[4-(dimethylamino)piperidin-1-yl]sulfonylmethyl]benzonitrile?
The InChIKey is XMMLZVUCTIHSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-17(2)15-7-9-18(10-8-15)21(19,20)12-14-6-4-3-5-13(14)11-16/h3-6,15H,7-10,12H2,1-2H3.
What are the key properties of 2-[[4-(dimethylamino)piperidin-1-yl]sulfonylmethyl]benzonitrile?
2-[[4-(dimethylamino)piperidin-1-yl]sulfonylmethyl]benzonitrile has a molecular weight of 307.42 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylamino)piperidin-1-yl]sulfonylmethyl]benzonitrile is sourced from PubChem (CID 43586145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).