2-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]sulfonylbenzonitrile

C18H19N3O5S2 — CID 4846019

IUPAC2-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]sulfonylbenzonitrile
SMILESCOc1ccccc1S(=O)(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1
InChIInChI=1S/C18H19N3O5S2/c1-26-16-7-3-5-9-18(16)28(24,25)21-12-10-20(11-13-21)27(22,23)17-8-4-2-6-15(17)14-19/h2-9H,10-13H2,1H3
InChIKeyGMGAXSWVJGOHPV-UHFFFAOYSA-N
MW421.50 g/mol
LogP1.26
Rot. Bonds5

About 2-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]sulfonylbenzonitrile

2-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]sulfonylbenzonitrile (PubChem CID 4846019) has the molecular formula C18H19N3O5S2 and a molecular weight of 421.50 g/mol. Its IUPAC name is 2-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]sulfonylbenzonitrile
PubChem CID4846019
Molecular FormulaC18H19N3O5S2
Molecular Weight421.50 g/mol
Exact Mass421.08
IUPAC Name2-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]sulfonylbenzonitrile
SMILESCOc1ccccc1S(=O)(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1
InChIInChI=1S/C18H19N3O5S2/c1-26-16-7-3-5-9-18(16)28(24,25)21-12-10-20(11-13-21)27(22,23)17-8-4-2-6-15(17)14-19/h2-9H,10-13H2,1H3
InChIKeyGMGAXSWVJGOHPV-UHFFFAOYSA-N
XLogP1.26
TPSA107.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]sulfonylbenzonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]sulfonylbenzonitrile (CID 4846019) is 2-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]sulfonylbenzonitrile is COc1ccccc1S(=O)(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1.
What is the InChIKey of 2-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is GMGAXSWVJGOHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5S2/c1-26-16-7-3-5-9-18(16)28(24,25)21-12-10-20(11-13-21)27(22,23)17-8-4-2-6-15(17)14-19/h2-9H,10-13H2,1H3.
What are the key properties of 2-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]sulfonylbenzonitrile?
2-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 421.50 g/mol, XLogP of 1.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 4846019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).