4-(4-aminophenyl)sulfonylaniline;4-(4-chlorosulfonylphenyl)benzenesulfonyl chloride

C24H20Cl2N2O6S3 — CID 88770219

IUPAC4-(4-aminophenyl)sulfonylaniline;4-(4-chlorosulfonylphenyl)benzenesulfonyl chloride
SMILESNc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1.O=S(=O)(Cl)c1ccc(-c2ccc(S(=O)(=O)Cl)cc2)cc1
InChIInChI=1S/C12H8Cl2O4S2.C12H12N2O2S/c13-19(15,16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)20(14,17)18;13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H;1-8H,13-14H2
InChIKeyGVHDIDDNVAAIDF-UHFFFAOYSA-N
MW599.54 g/mol
LogP4.89
Rot. Bonds5

About 4-(4-aminophenyl)sulfonylaniline;4-(4-chlorosulfonylphenyl)benzenesulfonyl chloride

4-(4-aminophenyl)sulfonylaniline;4-(4-chlorosulfonylphenyl)benzenesulfonyl chloride (PubChem CID 88770219) has the molecular formula C24H20Cl2N2O6S3 and a molecular weight of 599.54 g/mol. Its IUPAC name is 4-(4-aminophenyl)sulfonylaniline;4-(4-chlorosulfonylphenyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name4-(4-aminophenyl)sulfonylaniline;4-(4-chlorosulfonylphenyl)benzenesulfonyl chloride
PubChem CID88770219
Molecular FormulaC24H20Cl2N2O6S3
Molecular Weight599.54 g/mol
Exact Mass597.99
IUPAC Name4-(4-aminophenyl)sulfonylaniline;4-(4-chlorosulfonylphenyl)benzenesulfonyl chloride
SMILESNc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1.O=S(=O)(Cl)c1ccc(-c2ccc(S(=O)(=O)Cl)cc2)cc1
InChIInChI=1S/C12H8Cl2O4S2.C12H12N2O2S/c13-19(15,16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)20(14,17)18;13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H;1-8H,13-14H2
InChIKeyGVHDIDDNVAAIDF-UHFFFAOYSA-N
XLogP4.89
TPSA154.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.54
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-(4-aminophenyl)sulfonylaniline;4-(4-chlorosulfonylphenyl)benzenesulfonyl chloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)sulfonylaniline;4-(4-chlorosulfonylphenyl)benzenesulfonyl chloride?
The IUPAC name of 4-(4-aminophenyl)sulfonylaniline;4-(4-chlorosulfonylphenyl)benzenesulfonyl chloride (CID 88770219) is 4-(4-aminophenyl)sulfonylaniline;4-(4-chlorosulfonylphenyl)benzenesulfonyl chloride.
What is the SMILES notation for 4-(4-aminophenyl)sulfonylaniline;4-(4-chlorosulfonylphenyl)benzenesulfonyl chloride?
The canonical SMILES for 4-(4-aminophenyl)sulfonylaniline;4-(4-chlorosulfonylphenyl)benzenesulfonyl chloride is Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1.O=S(=O)(Cl)c1ccc(-c2ccc(S(=O)(=O)Cl)cc2)cc1.
What is the InChIKey of 4-(4-aminophenyl)sulfonylaniline;4-(4-chlorosulfonylphenyl)benzenesulfonyl chloride?
The InChIKey is GVHDIDDNVAAIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2O4S2.C12H12N2O2S/c13-19(15,16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)20(14,17)18;13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H;1-8H,13-14H2.
What are the key properties of 4-(4-aminophenyl)sulfonylaniline;4-(4-chlorosulfonylphenyl)benzenesulfonyl chloride?
4-(4-aminophenyl)sulfonylaniline;4-(4-chlorosulfonylphenyl)benzenesulfonyl chloride has a molecular weight of 599.54 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)sulfonylaniline;4-(4-chlorosulfonylphenyl)benzenesulfonyl chloride is sourced from PubChem (CID 88770219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).