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

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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).