3-chloro-4-(4-propan-2-ylpiperidin-1-yl)sulfonylbenzonitrile

C15H19ClN2O2S — CID 58394684

IUPAC3-chloro-4-(4-propan-2-ylpiperidin-1-yl)sulfonylbenzonitrile
SMILESCC(C)C1CCN(S(=O)(=O)c2ccc(C#N)cc2Cl)CC1
InChIInChI=1S/C15H19ClN2O2S/c1-11(2)13-5-7-18(8-6-13)21(19,20)15-4-3-12(10-17)9-14(15)16/h3-4,9,11,13H,5-8H2,1-2H3
InChIKeyFKPJEFLFIQRKPR-UHFFFAOYSA-N
MW326.85 g/mol
LogP3.27
Rot. Bonds3

About 3-chloro-4-(4-propan-2-ylpiperidin-1-yl)sulfonylbenzonitrile

3-chloro-4-(4-propan-2-ylpiperidin-1-yl)sulfonylbenzonitrile (PubChem CID 58394684) has the molecular formula C15H19ClN2O2S and a molecular weight of 326.85 g/mol. Its IUPAC name is 3-chloro-4-(4-propan-2-ylpiperidin-1-yl)sulfonylbenzonitrile.

Molecular Properties

Compound Name3-chloro-4-(4-propan-2-ylpiperidin-1-yl)sulfonylbenzonitrile
PubChem CID58394684
Molecular FormulaC15H19ClN2O2S
Molecular Weight326.85 g/mol
Exact Mass326.09
IUPAC Name3-chloro-4-(4-propan-2-ylpiperidin-1-yl)sulfonylbenzonitrile
SMILESCC(C)C1CCN(S(=O)(=O)c2ccc(C#N)cc2Cl)CC1
InChIInChI=1S/C15H19ClN2O2S/c1-11(2)13-5-7-18(8-6-13)21(19,20)15-4-3-12(10-17)9-14(15)16/h3-4,9,11,13H,5-8H2,1-2H3
InChIKeyFKPJEFLFIQRKPR-UHFFFAOYSA-N
XLogP3.27
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.85
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-[4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 120875104
3-chloro-4-(2-methylthiomorpholin-4-yl)sulfonylbenzonitrile
CID 103989359
1-(2-chloro-4-cyanophenyl)sulfonylpyrrolidine-3-carboxamide
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3-chloro-4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 103989320
4-(3-amino-4-methylpyrrolidin-1-yl)sulfonyl-3-chlorobenzonitrile
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4-[[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]sulfonyl]-3-chlorobenzonitrile
CID 124734957
2-chloro-4-cyano-N-ethyl-N-propan-2-ylbenzenesulfonamide
CID 103989310
2-chloro-4-cyano-N-(1-cyclopropylethyl)benzenesulfonamide
CID 103988900
3-chloro-4-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile
CID 113417453
3-chloro-4-(4-hydroxy-4-methylazepan-1-yl)sulfonylbenzonitrile
CID 107404572
1-[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]ethanol
CID 103834565
3-chloro-4-[3-[(2-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile
CID 128998573

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4-propan-2-ylpiperidin-1-yl)sulfonylbenzonitrile?
The IUPAC name of 3-chloro-4-(4-propan-2-ylpiperidin-1-yl)sulfonylbenzonitrile (CID 58394684) is 3-chloro-4-(4-propan-2-ylpiperidin-1-yl)sulfonylbenzonitrile.
What is the SMILES notation for 3-chloro-4-(4-propan-2-ylpiperidin-1-yl)sulfonylbenzonitrile?
The canonical SMILES for 3-chloro-4-(4-propan-2-ylpiperidin-1-yl)sulfonylbenzonitrile is CC(C)C1CCN(S(=O)(=O)c2ccc(C#N)cc2Cl)CC1.
What is the InChIKey of 3-chloro-4-(4-propan-2-ylpiperidin-1-yl)sulfonylbenzonitrile?
The InChIKey is FKPJEFLFIQRKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O2S/c1-11(2)13-5-7-18(8-6-13)21(19,20)15-4-3-12(10-17)9-14(15)16/h3-4,9,11,13H,5-8H2,1-2H3.
What are the key properties of 3-chloro-4-(4-propan-2-ylpiperidin-1-yl)sulfonylbenzonitrile?
3-chloro-4-(4-propan-2-ylpiperidin-1-yl)sulfonylbenzonitrile has a molecular weight of 326.85 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4-propan-2-ylpiperidin-1-yl)sulfonylbenzonitrile is sourced from PubChem (CID 58394684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).