2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]benzonitrile

C18H18ClN3O3S — CID 113080892

IUPAC2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]benzonitrile
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C18H18ClN3O3S/c1-25-17-7-6-15(19)12-18(17)26(23,24)22-10-8-21(9-11-22)16-5-3-2-4-14(16)13-20/h2-7,12H,8-11H2,1H3
InChIKeyOKWQNSTVUQZLRA-UHFFFAOYSA-N
MW391.88 g/mol
LogP2.73
Rot. Bonds4

About 2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]benzonitrile

2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]benzonitrile (PubChem CID 113080892) has the molecular formula C18H18ClN3O3S and a molecular weight of 391.88 g/mol. Its IUPAC name is 2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]benzonitrile
PubChem CID113080892
Molecular FormulaC18H18ClN3O3S
Molecular Weight391.88 g/mol
Exact Mass391.08
IUPAC Name2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]benzonitrile
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C18H18ClN3O3S/c1-25-17-7-6-15(19)12-18(17)26(23,24)22-10-8-21(9-11-22)16-5-3-2-4-14(16)13-20/h2-7,12H,8-11H2,1H3
InChIKeyOKWQNSTVUQZLRA-UHFFFAOYSA-N
XLogP2.73
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 69370902
1-(5-chloro-2-methoxyphenyl)-4-(2,5-dimethoxyphenyl)sulfonylpiperazine
CID 3496187
4-methoxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylbenzoic acid
CID 2456144
2-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26898924
1-(5-chloro-2-methoxyphenyl)sulfonyl-4-(4-nitrophenyl)piperazine
CID 6737155
1-(5-chloro-2-methoxyphenyl)sulfonylpiperidine
CID 757936
1-(4-chloro-2-methylphenyl)-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine
CID 113076822
3-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]pyridazine
CID 121060951
4-(5-chloro-2-methoxyphenyl)sulfonylthiomorpholine
CID 27241340
4-(5-chloro-2-methoxyphenyl)sulfonylmorpholine
CID 5201304
1-(3,5-dichlorophenyl)sulfonyl-4-(2-methoxyphenyl)piperazine
CID 2741701
1-(2,4-dichloro-5-methylphenyl)sulfonyl-4-(2-methoxyphenyl)piperazine
CID 23932557

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]benzonitrile?
The IUPAC name of 2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]benzonitrile (CID 113080892) is 2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]benzonitrile is COc1ccc(Cl)cc1S(=O)(=O)N1CCN(c2ccccc2C#N)CC1.
What is the InChIKey of 2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]benzonitrile?
The InChIKey is OKWQNSTVUQZLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3S/c1-25-17-7-6-15(19)12-18(17)26(23,24)22-10-8-21(9-11-22)16-5-3-2-4-14(16)13-20/h2-7,12H,8-11H2,1H3.
What are the key properties of 2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]benzonitrile?
2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]benzonitrile has a molecular weight of 391.88 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]benzonitrile is sourced from PubChem (CID 113080892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).