2-[2-hydroxy-3-(4-methylphenyl)sulfonylpropoxy]benzonitrile

C17H17NO4S — CID 4315612

IUPAC2-[2-hydroxy-3-(4-methylphenyl)sulfonylpropoxy]benzonitrile
SMILESCc1ccc(S(=O)(=O)CC(O)COc2ccccc2C#N)cc1
InChIInChI=1S/C17H17NO4S/c1-13-6-8-16(9-7-13)23(20,21)12-15(19)11-22-17-5-3-2-4-14(17)10-18/h2-9,15,19H,11-12H2,1H3
InChIKeyNWPSVOQIUOUKSB-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.08
Rot. Bonds6

About 2-[2-hydroxy-3-(4-methylphenyl)sulfonylpropoxy]benzonitrile

2-[2-hydroxy-3-(4-methylphenyl)sulfonylpropoxy]benzonitrile (PubChem CID 4315612) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is 2-[2-hydroxy-3-(4-methylphenyl)sulfonylpropoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-hydroxy-3-(4-methylphenyl)sulfonylpropoxy]benzonitrile
PubChem CID4315612
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name2-[2-hydroxy-3-(4-methylphenyl)sulfonylpropoxy]benzonitrile
SMILESCc1ccc(S(=O)(=O)CC(O)COc2ccccc2C#N)cc1
InChIInChI=1S/C17H17NO4S/c1-13-6-8-16(9-7-13)23(20,21)12-15(19)11-22-17-5-3-2-4-14(17)10-18/h2-9,15,19H,11-12H2,1H3
InChIKeyNWPSVOQIUOUKSB-UHFFFAOYSA-N
XLogP2.08
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-hydroxy-3-(4-methylphenyl)sulfonylpropoxy]benzonitrile 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-[2-hydroxy-3-(4-methylphenyl)sulfonylpropoxy]benzonitrile?
The IUPAC name of 2-[2-hydroxy-3-(4-methylphenyl)sulfonylpropoxy]benzonitrile (CID 4315612) is 2-[2-hydroxy-3-(4-methylphenyl)sulfonylpropoxy]benzonitrile.
What is the SMILES notation for 2-[2-hydroxy-3-(4-methylphenyl)sulfonylpropoxy]benzonitrile?
The canonical SMILES for 2-[2-hydroxy-3-(4-methylphenyl)sulfonylpropoxy]benzonitrile is Cc1ccc(S(=O)(=O)CC(O)COc2ccccc2C#N)cc1.
What is the InChIKey of 2-[2-hydroxy-3-(4-methylphenyl)sulfonylpropoxy]benzonitrile?
The InChIKey is NWPSVOQIUOUKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-13-6-8-16(9-7-13)23(20,21)12-15(19)11-22-17-5-3-2-4-14(17)10-18/h2-9,15,19H,11-12H2,1H3.
What are the key properties of 2-[2-hydroxy-3-(4-methylphenyl)sulfonylpropoxy]benzonitrile?
2-[2-hydroxy-3-(4-methylphenyl)sulfonylpropoxy]benzonitrile has a molecular weight of 331.39 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-3-(4-methylphenyl)sulfonylpropoxy]benzonitrile is sourced from PubChem (CID 4315612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).