3-[(4-aminophenyl)sulfonylamino]benzenesulfonamide

C12H13N3O4S2 — CID 10663960

IUPAC3-[(4-aminophenyl)sulfonylamino]benzenesulfonamide
SMILESNc1ccc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)cc1
InChIInChI=1S/C12H13N3O4S2/c13-9-4-6-11(7-5-9)21(18,19)15-10-2-1-3-12(8-10)20(14,16)17/h1-8,15H,13H2,(H2,14,16,17)
InChIKeyBYERREGDQUCYJP-UHFFFAOYSA-N
MW327.39 g/mol
LogP0.72
Rot. Bonds4

About 3-[(4-aminophenyl)sulfonylamino]benzenesulfonamide

3-[(4-aminophenyl)sulfonylamino]benzenesulfonamide (PubChem CID 10663960) has the molecular formula C12H13N3O4S2 and a molecular weight of 327.39 g/mol. Its IUPAC name is 3-[(4-aminophenyl)sulfonylamino]benzenesulfonamide.

Molecular Properties

Compound Name3-[(4-aminophenyl)sulfonylamino]benzenesulfonamide
PubChem CID10663960
Molecular FormulaC12H13N3O4S2
Molecular Weight327.39 g/mol
Exact Mass327.03
IUPAC Name3-[(4-aminophenyl)sulfonylamino]benzenesulfonamide
SMILESNc1ccc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)cc1
InChIInChI=1S/C12H13N3O4S2/c13-9-4-6-11(7-5-9)21(18,19)15-10-2-1-3-12(8-10)20(14,16)17/h1-8,15H,13H2,(H2,14,16,17)
InChIKeyBYERREGDQUCYJP-UHFFFAOYSA-N
XLogP0.72
TPSA132.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Sulfanilamide
CID 5333
Dapsone
CID 2955
Sulfacetamide
CID 5320
Sulfacarbamide
CID 11033
Sulfaguanidine
CID 5324
Sulfathiourea
CID 3000579
2-Aminobenzenesulfonamide
CID 72894
Benzenesulfonamide, 3-amino-
CID 7377
3,3'-Sulphonyldianiline
CID 11741
Sulfabenz
CID 31390
Benzenesulfonamide, 3-amino-N-phenyl-
CID 66454
4-amino-N,N-diethylbenzene-1-sulfonamide
CID 95067

Frequently Asked Questions

What is the IUPAC name of 3-[(4-aminophenyl)sulfonylamino]benzenesulfonamide?
The IUPAC name of 3-[(4-aminophenyl)sulfonylamino]benzenesulfonamide (CID 10663960) is 3-[(4-aminophenyl)sulfonylamino]benzenesulfonamide.
What is the SMILES notation for 3-[(4-aminophenyl)sulfonylamino]benzenesulfonamide?
The canonical SMILES for 3-[(4-aminophenyl)sulfonylamino]benzenesulfonamide is Nc1ccc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)cc1.
What is the InChIKey of 3-[(4-aminophenyl)sulfonylamino]benzenesulfonamide?
The InChIKey is BYERREGDQUCYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S2/c13-9-4-6-11(7-5-9)21(18,19)15-10-2-1-3-12(8-10)20(14,16)17/h1-8,15H,13H2,(H2,14,16,17).
What are the key properties of 3-[(4-aminophenyl)sulfonylamino]benzenesulfonamide?
3-[(4-aminophenyl)sulfonylamino]benzenesulfonamide has a molecular weight of 327.39 g/mol, XLogP of 0.72, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-aminophenyl)sulfonylamino]benzenesulfonamide is sourced from PubChem (CID 10663960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).