Sulfabenz

C12H12N2O2S — CID 31390

IUPAC4-amino-N-phenylbenzenesulfonamide
SMILESC1=CC=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)N
InChIInChI=1S/C12H12N2O2S/c13-10-6-8-12(9-7-10)17(15,16)14-11-4-2-1-3-5-11/h1-9,14H,13H2
InChIKeyYBUXKQSCKVQATK-UHFFFAOYSA-N
MW248.30 g/mol
LogP1.60
Rot. Bonds3

About Sulfabenz

Sulfabenz (PubChem CID 31390) has the molecular formula C12H12N2O2S and a molecular weight of 248.30 g/mol. Its IUPAC name is 4-amino-N-phenylbenzenesulfonamide.

Molecular Properties

Compound NameSulfabenz
PubChem CID31390
Molecular FormulaC12H12N2O2S
Molecular Weight248.30 g/mol
Exact Mass248.06
IUPAC Name4-amino-N-phenylbenzenesulfonamide
SMILESC1=CC=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)N
InChIInChI=1S/C12H12N2O2S/c13-10-6-8-12(9-7-10)17(15,16)14-11-4-2-1-3-5-11/h1-9,14H,13H2
InChIKeyYBUXKQSCKVQATK-UHFFFAOYSA-N
XLogP1.60
TPSA80.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity323

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 51.60
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

Sulfanilamide
CID 5333
Dapsone
CID 2955
Sulfacetamide
CID 5320
Sulfanilic acid
CID 8479
Asulam
CID 18752
Sulfaguanidine
CID 5324
Sulfacarbamide
CID 11033
Sodium sulfanilate
CID 23664644
2-Aminobenzenesulfonamide
CID 72894
Benzenesulfonamide, 3-amino-
CID 7377
Sulfathiourea
CID 3000579
Asulam-sodium
CID 13389335

Frequently Asked Questions

What is the IUPAC name of Sulfabenz?
The IUPAC name of Sulfabenz (CID 31390) is 4-amino-N-phenylbenzenesulfonamide.
What is the SMILES notation for Sulfabenz?
The canonical SMILES for Sulfabenz is C1=CC=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)N.
What is the InChIKey of Sulfabenz?
The InChIKey is YBUXKQSCKVQATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c13-10-6-8-12(9-7-10)17(15,16)14-11-4-2-1-3-5-11/h1-9,14H,13H2.
What are the key properties of Sulfabenz?
Sulfabenz has a molecular weight of 248.30 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Sulfabenz is sourced from PubChem (CID 31390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).