2-chloro-4-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzonitrile

C20H19ClN2O3S — CID 55914969

IUPAC2-chloro-4-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzonitrile
SMILESCc1ccc(C(=O)C2CCN(S(=O)(=O)c3ccc(C#N)c(Cl)c3)CC2)cc1
InChIInChI=1S/C20H19ClN2O3S/c1-14-2-4-15(5-3-14)20(24)16-8-10-23(11-9-16)27(25,26)18-7-6-17(13-22)19(21)12-18/h2-7,12,16H,8-11H2,1H3
InChIKeyROIOMTUULLVBJQ-UHFFFAOYSA-N
MW402.90 g/mol
LogP3.80
Rot. Bonds4

About 2-chloro-4-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzonitrile

2-chloro-4-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzonitrile (PubChem CID 55914969) has the molecular formula C20H19ClN2O3S and a molecular weight of 402.90 g/mol. Its IUPAC name is 2-chloro-4-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-chloro-4-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzonitrile
PubChem CID55914969
Molecular FormulaC20H19ClN2O3S
Molecular Weight402.90 g/mol
Exact Mass402.08
IUPAC Name2-chloro-4-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzonitrile
SMILESCc1ccc(C(=O)C2CCN(S(=O)(=O)c3ccc(C#N)c(Cl)c3)CC2)cc1
InChIInChI=1S/C20H19ClN2O3S/c1-14-2-4-15(5-3-14)20(24)16-8-10-23(11-9-16)27(25,26)18-7-6-17(13-22)19(21)12-18/h2-7,12,16H,8-11H2,1H3
InChIKeyROIOMTUULLVBJQ-UHFFFAOYSA-N
XLogP3.80
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzonitrile
CID 47065260
(4-chlorophenyl)-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 1438183
1-(3-chloro-4-cyanophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 115776583
[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-(4-methylphenyl)methanone
CID 110394188
(4-fluorophenyl)-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 1438182
3-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid
CID 6487028
[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-(4-methylphenyl)methanone
CID 55913947
2-chloro-4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 115752381
(4-methylphenyl)-[1-(4-pyrrolidin-1-ylsulfonylbenzoyl)piperidin-4-yl]methanone
CID 55957097
[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-phenylmethanone
CID 110394034
methyl 1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-3-carboxylate
CID 106833100
(4-methylphenyl)-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]methanone
CID 55913562

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-chloro-4-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzonitrile (CID 55914969) is 2-chloro-4-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-chloro-4-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-chloro-4-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzonitrile is Cc1ccc(C(=O)C2CCN(S(=O)(=O)c3ccc(C#N)c(Cl)c3)CC2)cc1.
What is the InChIKey of 2-chloro-4-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzonitrile?
The InChIKey is ROIOMTUULLVBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O3S/c1-14-2-4-15(5-3-14)20(24)16-8-10-23(11-9-16)27(25,26)18-7-6-17(13-22)19(21)12-18/h2-7,12,16H,8-11H2,1H3.
What are the key properties of 2-chloro-4-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzonitrile?
2-chloro-4-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzonitrile has a molecular weight of 402.90 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 55914969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).