2-[4-(4-chlorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile

C18H16ClN3O3S — CID 4822428

IUPAC2-[4-(4-chlorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H16ClN3O3S/c19-16-7-5-14(6-8-16)18(23)21-9-11-22(12-10-21)26(24,25)17-4-2-1-3-15(17)13-20/h1-8H,9-12H2
InChIKeyVPVFHMKJAGVAAT-UHFFFAOYSA-N
MW389.86 g/mol
LogP2.36
Rot. Bonds3

About 2-[4-(4-chlorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile

2-[4-(4-chlorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 4822428) has the molecular formula C18H16ClN3O3S and a molecular weight of 389.86 g/mol. Its IUPAC name is 2-[4-(4-chlorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-(4-chlorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
PubChem CID4822428
Molecular FormulaC18H16ClN3O3S
Molecular Weight389.86 g/mol
Exact Mass389.06
IUPAC Name2-[4-(4-chlorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H16ClN3O3S/c19-16-7-5-14(6-8-16)18(23)21-9-11-22(12-10-21)26(24,25)17-4-2-1-3-15(17)13-20/h1-8H,9-12H2
InChIKeyVPVFHMKJAGVAAT-UHFFFAOYSA-N
XLogP2.36
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-fluorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4822354
2-[4-[4-(4-fluorophenoxy)benzoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 24679940
4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid
CID 175456558
2-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3305969
2-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 110805398
2-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26898924
2-[4-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 98404317
2-[4-[4-(1,2,4-triazol-1-ylmethyl)benzoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 24679916
2-[4-(3,4,5,6-tetrachloropyridine-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 16546937
2-[4-(2-iodobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 27807016
2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 26898983
2-[4-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]piperazin-1-yl]sulfonylbenzonitrile
CID 30879579

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-(4-chlorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile (CID 4822428) is 2-[4-(4-chlorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-(4-chlorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-(4-chlorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile is N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[4-(4-chlorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is VPVFHMKJAGVAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O3S/c19-16-7-5-14(6-8-16)18(23)21-9-11-22(12-10-21)26(24,25)17-4-2-1-3-15(17)13-20/h1-8H,9-12H2.
What are the key properties of 2-[4-(4-chlorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile?
2-[4-(4-chlorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 389.86 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 4822428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).