3-(4-aminophenyl)sulfonyl-4-methylbenzenesulfonamide

C13H14N2O4S2 — CID 70565114

IUPAC3-(4-aminophenyl)sulfonyl-4-methylbenzenesulfonamide
SMILESCc1ccc(S(N)(=O)=O)cc1S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C13H14N2O4S2/c1-9-2-5-12(21(15,18)19)8-13(9)20(16,17)11-6-3-10(14)4-7-11/h2-8H,14H2,1H3,(H2,15,18,19)
InChIKeyLTCNYZYZOVOWPW-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.06
Rot. Bonds3

About 3-(4-aminophenyl)sulfonyl-4-methylbenzenesulfonamide

3-(4-aminophenyl)sulfonyl-4-methylbenzenesulfonamide (PubChem CID 70565114) has the molecular formula C13H14N2O4S2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 3-(4-aminophenyl)sulfonyl-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-(4-aminophenyl)sulfonyl-4-methylbenzenesulfonamide
PubChem CID70565114
Molecular FormulaC13H14N2O4S2
Molecular Weight326.40 g/mol
Exact Mass326.04
IUPAC Name3-(4-aminophenyl)sulfonyl-4-methylbenzenesulfonamide
SMILESCc1ccc(S(N)(=O)=O)cc1S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C13H14N2O4S2/c1-9-2-5-12(21(15,18)19)8-13(9)20(16,17)11-6-3-10(14)4-7-11/h2-8H,14H2,1H3,(H2,15,18,19)
InChIKeyLTCNYZYZOVOWPW-UHFFFAOYSA-N
XLogP1.06
TPSA120.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)sulfonyl-4-methylbenzenesulfonamide?
The IUPAC name of 3-(4-aminophenyl)sulfonyl-4-methylbenzenesulfonamide (CID 70565114) is 3-(4-aminophenyl)sulfonyl-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-(4-aminophenyl)sulfonyl-4-methylbenzenesulfonamide?
The canonical SMILES for 3-(4-aminophenyl)sulfonyl-4-methylbenzenesulfonamide is Cc1ccc(S(N)(=O)=O)cc1S(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of 3-(4-aminophenyl)sulfonyl-4-methylbenzenesulfonamide?
The InChIKey is LTCNYZYZOVOWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S2/c1-9-2-5-12(21(15,18)19)8-13(9)20(16,17)11-6-3-10(14)4-7-11/h2-8H,14H2,1H3,(H2,15,18,19).
What are the key properties of 3-(4-aminophenyl)sulfonyl-4-methylbenzenesulfonamide?
3-(4-aminophenyl)sulfonyl-4-methylbenzenesulfonamide has a molecular weight of 326.40 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)sulfonyl-4-methylbenzenesulfonamide is sourced from PubChem (CID 70565114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).