4-[4-(4-chloro-3-methylphenyl)sulfonylpiperazin-1-yl]benzonitrile

C18H18ClN3O2S — CID 113081105

IUPAC4-[4-(4-chloro-3-methylphenyl)sulfonylpiperazin-1-yl]benzonitrile
SMILESCc1cc(S(=O)(=O)N2CCN(c3ccc(C#N)cc3)CC2)ccc1Cl
InChIInChI=1S/C18H18ClN3O2S/c1-14-12-17(6-7-18(14)19)25(23,24)22-10-8-21(9-11-22)16-4-2-15(13-20)3-5-16/h2-7,12H,8-11H2,1H3
InChIKeyVLUCKJNRCYWWQO-UHFFFAOYSA-N
MW375.88 g/mol
LogP3.03
Rot. Bonds3

About 4-[4-(4-chloro-3-methylphenyl)sulfonylpiperazin-1-yl]benzonitrile

4-[4-(4-chloro-3-methylphenyl)sulfonylpiperazin-1-yl]benzonitrile (PubChem CID 113081105) has the molecular formula C18H18ClN3O2S and a molecular weight of 375.88 g/mol. Its IUPAC name is 4-[4-(4-chloro-3-methylphenyl)sulfonylpiperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(4-chloro-3-methylphenyl)sulfonylpiperazin-1-yl]benzonitrile
PubChem CID113081105
Molecular FormulaC18H18ClN3O2S
Molecular Weight375.88 g/mol
Exact Mass375.08
IUPAC Name4-[4-(4-chloro-3-methylphenyl)sulfonylpiperazin-1-yl]benzonitrile
SMILESCc1cc(S(=O)(=O)N2CCN(c3ccc(C#N)cc3)CC2)ccc1Cl
InChIInChI=1S/C18H18ClN3O2S/c1-14-12-17(6-7-18(14)19)25(23,24)22-10-8-21(9-11-22)16-4-2-15(13-20)3-5-16/h2-7,12H,8-11H2,1H3
InChIKeyVLUCKJNRCYWWQO-UHFFFAOYSA-N
XLogP3.03
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.88
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 3714840
1-(4-chlorophenyl)-4-(4-fluoro-3-methylphenyl)sulfonylpiperazine
CID 113076680
4-[4-(4-piperidin-1-ylsulfonylphenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 55703622
1-(3-chloro-4-methylphenyl)-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 1261021
4-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 55703692
4-[4-(4-chloro-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 55703269
4-(4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-yl)benzonitrile
CID 55703494
4-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 113081099
1-(4-chlorophenyl)-4-(3,4-dichlorophenyl)sulfonylpiperazine
CID 3708259
4-[4-(2,4,6-trichlorophenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 55872059
4-[4-(3-bromophenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 55703429
4-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)piperazin-1-yl]sulfonylbenzonitrile
CID 53189592

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chloro-3-methylphenyl)sulfonylpiperazin-1-yl]benzonitrile?
The IUPAC name of 4-[4-(4-chloro-3-methylphenyl)sulfonylpiperazin-1-yl]benzonitrile (CID 113081105) is 4-[4-(4-chloro-3-methylphenyl)sulfonylpiperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-(4-chloro-3-methylphenyl)sulfonylpiperazin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-(4-chloro-3-methylphenyl)sulfonylpiperazin-1-yl]benzonitrile is Cc1cc(S(=O)(=O)N2CCN(c3ccc(C#N)cc3)CC2)ccc1Cl.
What is the InChIKey of 4-[4-(4-chloro-3-methylphenyl)sulfonylpiperazin-1-yl]benzonitrile?
The InChIKey is VLUCKJNRCYWWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O2S/c1-14-12-17(6-7-18(14)19)25(23,24)22-10-8-21(9-11-22)16-4-2-15(13-20)3-5-16/h2-7,12H,8-11H2,1H3.
What are the key properties of 4-[4-(4-chloro-3-methylphenyl)sulfonylpiperazin-1-yl]benzonitrile?
4-[4-(4-chloro-3-methylphenyl)sulfonylpiperazin-1-yl]benzonitrile has a molecular weight of 375.88 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chloro-3-methylphenyl)sulfonylpiperazin-1-yl]benzonitrile is sourced from PubChem (CID 113081105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).