3-chloro-2-[(2,2-dimethyl-4-methylsulfonylbutyl)amino]benzonitrile

C14H19ClN2O2S — CID 75422661

IUPAC3-chloro-2-[(2,2-dimethyl-4-methylsulfonylbutyl)amino]benzonitrile
SMILESCC(C)(CCS(C)(=O)=O)CNc1c(Cl)cccc1C#N
InChIInChI=1S/C14H19ClN2O2S/c1-14(2,7-8-20(3,18)19)10-17-13-11(9-16)5-4-6-12(13)15/h4-6,17H,7-8,10H2,1-3H3
InChIKeyZULVPQUFNLHWAP-UHFFFAOYSA-N
MW314.84 g/mol
LogP3.08
Rot. Bonds6

About 3-chloro-2-[(2,2-dimethyl-4-methylsulfonylbutyl)amino]benzonitrile

3-chloro-2-[(2,2-dimethyl-4-methylsulfonylbutyl)amino]benzonitrile (PubChem CID 75422661) has the molecular formula C14H19ClN2O2S and a molecular weight of 314.84 g/mol. Its IUPAC name is 3-chloro-2-[(2,2-dimethyl-4-methylsulfonylbutyl)amino]benzonitrile.

Molecular Properties

Compound Name3-chloro-2-[(2,2-dimethyl-4-methylsulfonylbutyl)amino]benzonitrile
PubChem CID75422661
Molecular FormulaC14H19ClN2O2S
Molecular Weight314.84 g/mol
Exact Mass314.09
IUPAC Name3-chloro-2-[(2,2-dimethyl-4-methylsulfonylbutyl)amino]benzonitrile
SMILESCC(C)(CCS(C)(=O)=O)CNc1c(Cl)cccc1C#N
InChIInChI=1S/C14H19ClN2O2S/c1-14(2,7-8-20(3,18)19)10-17-13-11(9-16)5-4-6-12(13)15/h4-6,17H,7-8,10H2,1-3H3
InChIKeyZULVPQUFNLHWAP-UHFFFAOYSA-N
XLogP3.08
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.84
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-chloro-2-[(2,2-dimethyl-4-methylsulfonylbutyl)amino]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 3-chloro-2-[(2,2-dimethyl-4-methylsulfonylbutyl)amino]benzonitrile?
The IUPAC name of 3-chloro-2-[(2,2-dimethyl-4-methylsulfonylbutyl)amino]benzonitrile (CID 75422661) is 3-chloro-2-[(2,2-dimethyl-4-methylsulfonylbutyl)amino]benzonitrile.
What is the SMILES notation for 3-chloro-2-[(2,2-dimethyl-4-methylsulfonylbutyl)amino]benzonitrile?
The canonical SMILES for 3-chloro-2-[(2,2-dimethyl-4-methylsulfonylbutyl)amino]benzonitrile is CC(C)(CCS(C)(=O)=O)CNc1c(Cl)cccc1C#N.
What is the InChIKey of 3-chloro-2-[(2,2-dimethyl-4-methylsulfonylbutyl)amino]benzonitrile?
The InChIKey is ZULVPQUFNLHWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2S/c1-14(2,7-8-20(3,18)19)10-17-13-11(9-16)5-4-6-12(13)15/h4-6,17H,7-8,10H2,1-3H3.
What are the key properties of 3-chloro-2-[(2,2-dimethyl-4-methylsulfonylbutyl)amino]benzonitrile?
3-chloro-2-[(2,2-dimethyl-4-methylsulfonylbutyl)amino]benzonitrile has a molecular weight of 314.84 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(2,2-dimethyl-4-methylsulfonylbutyl)amino]benzonitrile is sourced from PubChem (CID 75422661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).