3-amino-N-(3-chloro-4-cyanophenyl)-2-methylbenzenesulfonamide

C14H12ClN3O2S — CID 43347895

IUPAC3-amino-N-(3-chloro-4-cyanophenyl)-2-methylbenzenesulfonamide
SMILESCc1c(N)cccc1S(=O)(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C14H12ClN3O2S/c1-9-13(17)3-2-4-14(9)21(19,20)18-11-6-5-10(8-16)12(15)7-11/h2-7,18H,17H2,1H3
InChIKeyLKNAWUHTQPJMNR-UHFFFAOYSA-N
MW321.79 g/mol
LogP2.90
Rot. Bonds3

About 3-amino-N-(3-chloro-4-cyanophenyl)-2-methylbenzenesulfonamide

3-amino-N-(3-chloro-4-cyanophenyl)-2-methylbenzenesulfonamide (PubChem CID 43347895) has the molecular formula C14H12ClN3O2S and a molecular weight of 321.79 g/mol. Its IUPAC name is 3-amino-N-(3-chloro-4-cyanophenyl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(3-chloro-4-cyanophenyl)-2-methylbenzenesulfonamide
PubChem CID43347895
Molecular FormulaC14H12ClN3O2S
Molecular Weight321.79 g/mol
Exact Mass321.03
IUPAC Name3-amino-N-(3-chloro-4-cyanophenyl)-2-methylbenzenesulfonamide
SMILESCc1c(N)cccc1S(=O)(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C14H12ClN3O2S/c1-9-13(17)3-2-4-14(9)21(19,20)18-11-6-5-10(8-16)12(15)7-11/h2-7,18H,17H2,1H3
InChIKeyLKNAWUHTQPJMNR-UHFFFAOYSA-N
XLogP2.90
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(2-chloro-4-cyanophenyl)-2-methylbenzenesulfonamide
CID 107806930
N-(3-chloro-4-cyanophenyl)-2-hydrazinylpyridine-3-sulfonamide
CID 43456936
N-(3-amino-4-methylphenyl)-2-cyanobenzenesulfonamide
CID 29287347
3-chloro-N-(4-cyanophenyl)-2-methylbenzenesulfonamide
CID 47309323
3-amino-2-methyl-N-(3-methylsulfanylphenyl)benzenesulfonamide
CID 28550882
3-chloro-4-cyano-N-(3,4-dichlorophenyl)benzenesulfonamide
CID 115588612
N-(3-aminophenyl)-3-chloro-2-methylbenzenesulfonamide
CID 43602696
N-(4-amino-3-methoxyphenyl)-3-chloro-2-methylbenzenesulfonamide
CID 43605036
3-amino-N-(3-fluoro-5-methylphenyl)-2-methylbenzenesulfonamide
CID 79048625
N-(3-amino-4-fluorophenyl)-5-chloro-2-cyanobenzenesulfonamide
CID 43604886
N-(3-chloro-4-cyanophenyl)-2-hydrazinylpyridine-4-sulfonamide
CID 61004459
1-chloro-N-(3-chloro-4-cyanophenyl)methanesulfonamide
CID 63664296

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(3-chloro-4-cyanophenyl)-2-methylbenzenesulfonamide?
The IUPAC name of 3-amino-N-(3-chloro-4-cyanophenyl)-2-methylbenzenesulfonamide (CID 43347895) is 3-amino-N-(3-chloro-4-cyanophenyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(3-chloro-4-cyanophenyl)-2-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-(3-chloro-4-cyanophenyl)-2-methylbenzenesulfonamide is Cc1c(N)cccc1S(=O)(=O)Nc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 3-amino-N-(3-chloro-4-cyanophenyl)-2-methylbenzenesulfonamide?
The InChIKey is LKNAWUHTQPJMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O2S/c1-9-13(17)3-2-4-14(9)21(19,20)18-11-6-5-10(8-16)12(15)7-11/h2-7,18H,17H2,1H3.
What are the key properties of 3-amino-N-(3-chloro-4-cyanophenyl)-2-methylbenzenesulfonamide?
3-amino-N-(3-chloro-4-cyanophenyl)-2-methylbenzenesulfonamide has a molecular weight of 321.79 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(3-chloro-4-cyanophenyl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 43347895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).