3-chloro-2-cyano-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride

C12H17Cl2N3O2S — CID 120716507

IUPAC3-chloro-2-cyano-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
SMILESCCCNCCNS(=O)(=O)c1cccc(Cl)c1C#N.Cl
InChIInChI=1S/C12H16ClN3O2S.ClH/c1-2-6-15-7-8-16-19(17,18)12-5-3-4-11(13)10(12)9-14;/h3-5,15-16H,2,6-8H2,1H3;1H
InChIKeyCRKWNYFTZLLLEM-UHFFFAOYSA-N
MW338.26 g/mol
LogP1.91
Rot. Bonds7

About 3-chloro-2-cyano-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride

3-chloro-2-cyano-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride (PubChem CID 120716507) has the molecular formula C12H17Cl2N3O2S and a molecular weight of 338.26 g/mol. Its IUPAC name is 3-chloro-2-cyano-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name3-chloro-2-cyano-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
PubChem CID120716507
Molecular FormulaC12H17Cl2N3O2S
Molecular Weight338.26 g/mol
Exact Mass337.04
IUPAC Name3-chloro-2-cyano-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
SMILESCCCNCCNS(=O)(=O)c1cccc(Cl)c1C#N.Cl
InChIInChI=1S/C12H16ClN3O2S.ClH/c1-2-6-15-7-8-16-19(17,18)12-5-3-4-11(13)10(12)9-14;/h3-5,15-16H,2,6-8H2,1H3;1H
InChIKeyCRKWNYFTZLLLEM-UHFFFAOYSA-N
XLogP1.91
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.26
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-chloro-2-cyano-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride 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-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120716521
2-chloro-4-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120715884
3-bromo-2-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120716139
2,3-dichloro-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120717314
2-ethyl-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 120716001
3-chloro-2-cyano-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 119976906
4-chloro-2-fluoro-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120716073
3-chloro-2-cyano-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
CID 154752634
N-[(2-chlorophenyl)methyl]-2-cyano-3-methylbenzenesulfonamide
CID 86043324
4-cyano-2-methoxy-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 120876015
3-chloro-2-cyanobenzenesulfonyl bromide
CID 22438383
N-(4-aminobutyl)-2-cyano-3-methylbenzenesulfonamide;hydrochloride
CID 120583368

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-cyano-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride?
The IUPAC name of 3-chloro-2-cyano-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride (CID 120716507) is 3-chloro-2-cyano-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 3-chloro-2-cyano-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride?
The canonical SMILES for 3-chloro-2-cyano-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride is CCCNCCNS(=O)(=O)c1cccc(Cl)c1C#N.Cl.
What is the InChIKey of 3-chloro-2-cyano-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride?
The InChIKey is CRKWNYFTZLLLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2S.ClH/c1-2-6-15-7-8-16-19(17,18)12-5-3-4-11(13)10(12)9-14;/h3-5,15-16H,2,6-8H2,1H3;1H.
What are the key properties of 3-chloro-2-cyano-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride?
3-chloro-2-cyano-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride has a molecular weight of 338.26 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-cyano-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 120716507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).