1-(3-chloro-4-methoxyphenyl)sulfonylpiperazine-2-carbonitrile

C12H14ClN3O3S — CID 79091219

IUPAC1-(3-chloro-4-methoxyphenyl)sulfonylpiperazine-2-carbonitrile
SMILESCOc1ccc(S(=O)(=O)N2CCNCC2C#N)cc1Cl
InChIInChI=1S/C12H14ClN3O3S/c1-19-12-3-2-10(6-11(12)13)20(17,18)16-5-4-15-8-9(16)7-14/h2-3,6,9,15H,4-5,8H2,1H3
InChIKeyHSDPULBGXYLTLQ-UHFFFAOYSA-N
MW315.78 g/mol
LogP0.83
Rot. Bonds3

About 1-(3-chloro-4-methoxyphenyl)sulfonylpiperazine-2-carbonitrile

1-(3-chloro-4-methoxyphenyl)sulfonylpiperazine-2-carbonitrile (PubChem CID 79091219) has the molecular formula C12H14ClN3O3S and a molecular weight of 315.78 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)sulfonylpiperazine-2-carbonitrile.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)sulfonylpiperazine-2-carbonitrile
PubChem CID79091219
Molecular FormulaC12H14ClN3O3S
Molecular Weight315.78 g/mol
Exact Mass315.04
IUPAC Name1-(3-chloro-4-methoxyphenyl)sulfonylpiperazine-2-carbonitrile
SMILESCOc1ccc(S(=O)(=O)N2CCNCC2C#N)cc1Cl
InChIInChI=1S/C12H14ClN3O3S/c1-19-12-3-2-10(6-11(12)13)20(17,18)16-5-4-15-8-9(16)7-14/h2-3,6,9,15H,4-5,8H2,1H3
InChIKeyHSDPULBGXYLTLQ-UHFFFAOYSA-N
XLogP0.83
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.78
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(3-chloro-4-methoxyphenyl)sulfonylpiperazine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-chloro-4-fluorophenyl)sulfonylpiperazine-2-carbonitrile
CID 79091604
methyl 4-(2-cyanopiperazin-1-yl)sulfonylbenzoate
CID 79095226
1-(3-chloro-4-methoxyphenyl)sulfonyl-2-pyridin-3-ylpiperazine
CID 120764094
1-(2-chloro-4-methylphenyl)sulfonylpiperazine-2-carbonitrile
CID 79091756
5-(2-cyanopiperazin-1-yl)sulfonyl-2-methylbenzamide
CID 79095352
1-(4-fluoro-3-nitrophenyl)sulfonylpiperazine-2-carbonitrile
CID 79095219
1-(2,3-dichlorophenyl)sulfonylpiperazine-2-carbonitrile
CID 79091610
1-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carbonitrile
CID 79095235
1-(3-chloro-4-fluorophenyl)sulfonyl-2-methylpiperazine
CID 62672089
1-(3-chloro-2-fluorophenyl)sulfonylpiperazine-2-carbonitrile
CID 79091763
1-(3-chloro-4-methoxyphenyl)sulfonyl-2-propan-2-ylpyrrolidine
CID 47411048
1-(4-fluoro-3-methoxyphenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 120708137

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)sulfonylpiperazine-2-carbonitrile?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)sulfonylpiperazine-2-carbonitrile (CID 79091219) is 1-(3-chloro-4-methoxyphenyl)sulfonylpiperazine-2-carbonitrile.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)sulfonylpiperazine-2-carbonitrile?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)sulfonylpiperazine-2-carbonitrile is COc1ccc(S(=O)(=O)N2CCNCC2C#N)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)sulfonylpiperazine-2-carbonitrile?
The InChIKey is HSDPULBGXYLTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O3S/c1-19-12-3-2-10(6-11(12)13)20(17,18)16-5-4-15-8-9(16)7-14/h2-3,6,9,15H,4-5,8H2,1H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)sulfonylpiperazine-2-carbonitrile?
1-(3-chloro-4-methoxyphenyl)sulfonylpiperazine-2-carbonitrile has a molecular weight of 315.78 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)sulfonylpiperazine-2-carbonitrile is sourced from PubChem (CID 79091219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).