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

C18H23N3O3S — CID 3847373

IUPAC2-[4-(cyclohexanecarbonyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C2CCCCC2)CC1
InChIInChI=1S/C18H23N3O3S/c19-14-16-8-4-5-9-17(16)25(23,24)21-12-10-20(11-13-21)18(22)15-6-2-1-3-7-15/h4-5,8-9,15H,1-3,6-7,10-13H2
InChIKeyMPEKZJJXCXEOIA-UHFFFAOYSA-N
MW361.47 g/mol
LogP1.97
Rot. Bonds3

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

2-[4-(cyclohexanecarbonyl)piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 3847373) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 2-[4-(cyclohexanecarbonyl)piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-(cyclohexanecarbonyl)piperazin-1-yl]sulfonylbenzonitrile
PubChem CID3847373
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name2-[4-(cyclohexanecarbonyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C2CCCCC2)CC1
InChIInChI=1S/C18H23N3O3S/c19-14-16-8-4-5-9-17(16)25(23,24)21-12-10-20(11-13-21)18(22)15-6-2-1-3-7-15/h4-5,8-9,15H,1-3,6-7,10-13H2
InChIKeyMPEKZJJXCXEOIA-UHFFFAOYSA-N
XLogP1.97
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclohexanecarbonyl)piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-(cyclohexanecarbonyl)piperazin-1-yl]sulfonylbenzonitrile (CID 3847373) is 2-[4-(cyclohexanecarbonyl)piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-(cyclohexanecarbonyl)piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-(cyclohexanecarbonyl)piperazin-1-yl]sulfonylbenzonitrile is N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C2CCCCC2)CC1.
What is the InChIKey of 2-[4-(cyclohexanecarbonyl)piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is MPEKZJJXCXEOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c19-14-16-8-4-5-9-17(16)25(23,24)21-12-10-20(11-13-21)18(22)15-6-2-1-3-7-15/h4-5,8-9,15H,1-3,6-7,10-13H2.
What are the key properties of 2-[4-(cyclohexanecarbonyl)piperazin-1-yl]sulfonylbenzonitrile?
2-[4-(cyclohexanecarbonyl)piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 361.47 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclohexanecarbonyl)piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 3847373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).