3-(4-amino-3-chlorophenyl)sulfonylpropanenitrile

C9H9ClN2O2S — CID 154164908

IUPAC3-(4-amino-3-chlorophenyl)sulfonylpropanenitrile
SMILESN#CCCS(=O)(=O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C9H9ClN2O2S/c10-8-6-7(2-3-9(8)12)15(13,14)5-1-4-11/h2-3,6H,1,5,12H2
InChIKeyKSZGOUWCLOVGHJ-UHFFFAOYSA-N
MW244.70 g/mol
LogP1.61
Rot. Bonds3

About 3-(4-amino-3-chlorophenyl)sulfonylpropanenitrile

3-(4-amino-3-chlorophenyl)sulfonylpropanenitrile (PubChem CID 154164908) has the molecular formula C9H9ClN2O2S and a molecular weight of 244.70 g/mol. Its IUPAC name is 3-(4-amino-3-chlorophenyl)sulfonylpropanenitrile.

Molecular Properties

Compound Name3-(4-amino-3-chlorophenyl)sulfonylpropanenitrile
PubChem CID154164908
Molecular FormulaC9H9ClN2O2S
Molecular Weight244.70 g/mol
Exact Mass244.01
IUPAC Name3-(4-amino-3-chlorophenyl)sulfonylpropanenitrile
SMILESN#CCCS(=O)(=O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C9H9ClN2O2S/c10-8-6-7(2-3-9(8)12)15(13,14)5-1-4-11/h2-3,6H,1,5,12H2
InChIKeyKSZGOUWCLOVGHJ-UHFFFAOYSA-N
XLogP1.61
TPSA83.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.70
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-(4-amino-3-chlorophenyl)sulfonylpropanenitrile with MolForge

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

Launch Full Analysis

Related Compounds

2-chloro-4-(2-methylsulfonylethylsulfonyl)aniline
CID 81202138
2-chloro-4-(2-phenylethylsulfonyl)aniline
CID 81201936
2-chloro-4-[3-(dimethylamino)propylsulfonyl]aniline
CID 114526935
2-(4-amino-3-chlorophenyl)sulfonyl-N,N-diethylacetamide
CID 81202146
2-chloro-4-(2-thiophen-2-ylethylsulfonyl)aniline
CID 81202461
3-(4-fluorophenyl)sulfonylpropanenitrile
CID 4739600
2-chloro-4-(2-morpholin-4-ylethylsulfonyl)aniline
CID 81202042
2-chloro-4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
CID 81200627
2-chloro-4-[(1-methylpyrazol-3-yl)methylsulfonyl]aniline
CID 82881981
4-[(4-amino-3-chlorophenyl)sulfonylmethyl]phenol
CID 81201929
2-chloro-4-[(2,4,6-trimethylphenyl)methylsulfonyl]aniline
CID 81202555
3-(3-ethyl-4-methoxyphenyl)sulfonylpropanenitrile
CID 116855311

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3-chlorophenyl)sulfonylpropanenitrile?
The IUPAC name of 3-(4-amino-3-chlorophenyl)sulfonylpropanenitrile (CID 154164908) is 3-(4-amino-3-chlorophenyl)sulfonylpropanenitrile.
What is the SMILES notation for 3-(4-amino-3-chlorophenyl)sulfonylpropanenitrile?
The canonical SMILES for 3-(4-amino-3-chlorophenyl)sulfonylpropanenitrile is N#CCCS(=O)(=O)c1ccc(N)c(Cl)c1.
What is the InChIKey of 3-(4-amino-3-chlorophenyl)sulfonylpropanenitrile?
The InChIKey is KSZGOUWCLOVGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O2S/c10-8-6-7(2-3-9(8)12)15(13,14)5-1-4-11/h2-3,6H,1,5,12H2.
What are the key properties of 3-(4-amino-3-chlorophenyl)sulfonylpropanenitrile?
3-(4-amino-3-chlorophenyl)sulfonylpropanenitrile has a molecular weight of 244.70 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-3-chlorophenyl)sulfonylpropanenitrile is sourced from PubChem (CID 154164908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).