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

C14H12ClN3O2S — CID 107806926

IUPAC4-amino-N-(2-chloro-4-cyanophenyl)-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2ccc(C#N)cc2Cl)ccc1N
InChIInChI=1S/C14H12ClN3O2S/c1-9-6-11(3-4-13(9)17)21(19,20)18-14-5-2-10(8-16)7-12(14)15/h2-7,18H,17H2,1H3
InChIKeyQNSHLEVPCROLMT-UHFFFAOYSA-N
MW321.79 g/mol
LogP2.90
Rot. Bonds3

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

4-amino-N-(2-chloro-4-cyanophenyl)-3-methylbenzenesulfonamide (PubChem CID 107806926) has the molecular formula C14H12ClN3O2S and a molecular weight of 321.79 g/mol. Its IUPAC name is 4-amino-N-(2-chloro-4-cyanophenyl)-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-(2-chloro-4-cyanophenyl)-3-methylbenzenesulfonamide
PubChem CID107806926
Molecular FormulaC14H12ClN3O2S
Molecular Weight321.79 g/mol
Exact Mass321.03
IUPAC Name4-amino-N-(2-chloro-4-cyanophenyl)-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2ccc(C#N)cc2Cl)ccc1N
InChIInChI=1S/C14H12ClN3O2S/c1-9-6-11(3-4-13(9)17)21(19,20)18-14-5-2-10(8-16)7-12(14)15/h2-7,18H,17H2,1H3
InChIKeyQNSHLEVPCROLMT-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

N-(2-chloro-4-cyanophenyl)-3,4-dimethylbenzenesulfonamide
CID 103791853
4-amino-N-(2-bromo-4-cyanophenyl)-3-methylbenzenesulfonamide
CID 107796855
4-amino-N-(2-chloro-4-cyanophenyl)-2-methylbenzenesulfonamide
CID 107806959
N-(2-amino-4-cyanophenyl)-3,4-dichlorobenzenesulfonamide
CID 78965173
4-amino-N-(2,5-dichloro-4-methylphenyl)-3-methylbenzenesulfonamide
CID 104725769
2-amino-N-(2-chloro-4-cyanophenyl)pyrimidine-5-sulfonamide
CID 107810158
3-amino-N-(2-chloro-4-cyanophenyl)-2-methylbenzenesulfonamide
CID 107806930
4-amino-N-(4-bromo-2-cyanophenyl)-3-methylbenzenesulfonamide
CID 82692234
5-bromo-N-(2-chloro-4-cyanophenyl)-2-methylbenzenesulfonamide
CID 103791841
N-(4-bromo-2-chlorophenyl)-4-cyano-3-methylbenzenesulfonamide
CID 106831780
2-amino-N-(2-chloro-4-cyanophenyl)-5-fluorobenzenesulfonamide
CID 107806945
3-amino-4-bromo-N-(5-cyano-2-methylphenyl)benzenesulfonamide
CID 115329217

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(2-chloro-4-cyanophenyl)-3-methylbenzenesulfonamide?
The IUPAC name of 4-amino-N-(2-chloro-4-cyanophenyl)-3-methylbenzenesulfonamide (CID 107806926) is 4-amino-N-(2-chloro-4-cyanophenyl)-3-methylbenzenesulfonamide.
What is the SMILES notation for 4-amino-N-(2-chloro-4-cyanophenyl)-3-methylbenzenesulfonamide?
The canonical SMILES for 4-amino-N-(2-chloro-4-cyanophenyl)-3-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)Nc2ccc(C#N)cc2Cl)ccc1N.
What is the InChIKey of 4-amino-N-(2-chloro-4-cyanophenyl)-3-methylbenzenesulfonamide?
The InChIKey is QNSHLEVPCROLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O2S/c1-9-6-11(3-4-13(9)17)21(19,20)18-14-5-2-10(8-16)7-12(14)15/h2-7,18H,17H2,1H3.
What are the key properties of 4-amino-N-(2-chloro-4-cyanophenyl)-3-methylbenzenesulfonamide?
4-amino-N-(2-chloro-4-cyanophenyl)-3-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 4-amino-N-(2-chloro-4-cyanophenyl)-3-methylbenzenesulfonamide is sourced from PubChem (CID 107806926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).