5-amino-3-(2-chloroanilino)-2-methylbenzenesulfonamide

C13H14ClN3O2S — CID 79896206

IUPAC5-amino-3-(2-chloroanilino)-2-methylbenzenesulfonamide
SMILESCc1c(Nc2ccccc2Cl)cc(N)cc1S(N)(=O)=O
InChIInChI=1S/C13H14ClN3O2S/c1-8-12(17-11-5-3-2-4-10(11)14)6-9(15)7-13(8)20(16,18)19/h2-7,17H,15H2,1H3,(H2,16,18,19)
InChIKeyQCVHMBZOBDWXBJ-UHFFFAOYSA-N
MW311.79 g/mol
LogP2.62
Rot. Bonds3

About 5-amino-3-(2-chloroanilino)-2-methylbenzenesulfonamide

5-amino-3-(2-chloroanilino)-2-methylbenzenesulfonamide (PubChem CID 79896206) has the molecular formula C13H14ClN3O2S and a molecular weight of 311.79 g/mol. Its IUPAC name is 5-amino-3-(2-chloroanilino)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-3-(2-chloroanilino)-2-methylbenzenesulfonamide
PubChem CID79896206
Molecular FormulaC13H14ClN3O2S
Molecular Weight311.79 g/mol
Exact Mass311.05
IUPAC Name5-amino-3-(2-chloroanilino)-2-methylbenzenesulfonamide
SMILESCc1c(Nc2ccccc2Cl)cc(N)cc1S(N)(=O)=O
InChIInChI=1S/C13H14ClN3O2S/c1-8-12(17-11-5-3-2-4-10(11)14)6-9(15)7-13(8)20(16,18)19/h2-7,17H,15H2,1H3,(H2,16,18,19)
InChIKeyQCVHMBZOBDWXBJ-UHFFFAOYSA-N
XLogP2.62
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(2-chloroanilino)-2-methylbenzenesulfonamide?
The IUPAC name of 5-amino-3-(2-chloroanilino)-2-methylbenzenesulfonamide (CID 79896206) is 5-amino-3-(2-chloroanilino)-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-amino-3-(2-chloroanilino)-2-methylbenzenesulfonamide?
The canonical SMILES for 5-amino-3-(2-chloroanilino)-2-methylbenzenesulfonamide is Cc1c(Nc2ccccc2Cl)cc(N)cc1S(N)(=O)=O.
What is the InChIKey of 5-amino-3-(2-chloroanilino)-2-methylbenzenesulfonamide?
The InChIKey is QCVHMBZOBDWXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2S/c1-8-12(17-11-5-3-2-4-10(11)14)6-9(15)7-13(8)20(16,18)19/h2-7,17H,15H2,1H3,(H2,16,18,19).
What are the key properties of 5-amino-3-(2-chloroanilino)-2-methylbenzenesulfonamide?
5-amino-3-(2-chloroanilino)-2-methylbenzenesulfonamide has a molecular weight of 311.79 g/mol, XLogP of 2.62, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(2-chloroanilino)-2-methylbenzenesulfonamide is sourced from PubChem (CID 79896206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).