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

C20H20N2O3S — CID 47065260

IUPAC4-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzonitrile
SMILESCc1ccc(C(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1
InChIInChI=1S/C20H20N2O3S/c1-15-2-6-17(7-3-15)20(23)18-10-12-22(13-11-18)26(24,25)19-8-4-16(14-21)5-9-19/h2-9,18H,10-13H2,1H3
InChIKeyVKNJQQWGJSHVHX-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.15
Rot. Bonds4

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

4-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzonitrile (PubChem CID 47065260) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is 4-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzonitrile
PubChem CID47065260
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name4-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzonitrile
SMILESCc1ccc(C(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1
InChIInChI=1S/C20H20N2O3S/c1-15-2-6-17(7-3-15)20(23)18-10-12-22(13-11-18)26(24,25)19-8-4-16(14-21)5-9-19/h2-9,18H,10-13H2,1H3
InChIKeyVKNJQQWGJSHVHX-UHFFFAOYSA-N
XLogP3.15
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chlorophenyl)-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 1438183
(4-fluorophenyl)-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 1438182
2-chloro-4-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzonitrile
CID 55914969
(4-methylphenyl)-[1-(4-pyrrolidin-1-ylsulfonylbenzoyl)piperidin-4-yl]methanone
CID 55957097
2-(4-cyanophenoxy)ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 41151127
(2-chloro-5-methylphenyl) 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylate
CID 26705478
1-(4-cyanophenyl)sulfonyl-N-propan-2-ylpiperidine-4-carboxamide
CID 26273466
3-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid
CID 6487028
[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-(4-methylphenyl)methanone
CID 110394188
[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-(4-methylphenyl)methanone
CID 55913947
1-(4-cyanophenyl)sulfonyl-N-(2,6-dimethylphenyl)piperidine-4-carboxamide
CID 26692920
N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 16831727

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzonitrile (CID 47065260) is 4-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzonitrile is Cc1ccc(C(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1.
What is the InChIKey of 4-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzonitrile?
The InChIKey is VKNJQQWGJSHVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-15-2-6-17(7-3-15)20(23)18-10-12-22(13-11-18)26(24,25)19-8-4-16(14-21)5-9-19/h2-9,18H,10-13H2,1H3.
What are the key properties of 4-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzonitrile?
4-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzonitrile has a molecular weight of 368.46 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 47065260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).