4-amino-3-cyanobenzenesulfonamide

C7H7N3O2S — CID 45080631

IUPAC4-amino-3-cyanobenzenesulfonamide
SMILESN#Cc1cc(S(N)(=O)=O)ccc1N
InChIInChI=1S/C7H7N3O2S/c8-4-5-3-6(13(10,11)12)1-2-7(5)9/h1-3H,9H2,(H2,10,11,12)
InChIKeyBTISBCKRPUVXKE-UHFFFAOYSA-N
MW197.22 g/mol
LogP-0.21
Rot. Bonds1

About 4-amino-3-cyanobenzenesulfonamide

4-amino-3-cyanobenzenesulfonamide (PubChem CID 45080631) has the molecular formula C7H7N3O2S and a molecular weight of 197.22 g/mol. Its IUPAC name is 4-amino-3-cyanobenzenesulfonamide.

Molecular Properties

Compound Name4-amino-3-cyanobenzenesulfonamide
PubChem CID45080631
Molecular FormulaC7H7N3O2S
Molecular Weight197.22 g/mol
Exact Mass197.03
IUPAC Name4-amino-3-cyanobenzenesulfonamide
SMILESN#Cc1cc(S(N)(=O)=O)ccc1N
InChIInChI=1S/C7H7N3O2S/c8-4-5-3-6(13(10,11)12)1-2-7(5)9/h1-3H,9H2,(H2,10,11,12)
InChIKeyBTISBCKRPUVXKE-UHFFFAOYSA-N
XLogP-0.21
TPSA109.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.22
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-amino-3-cyanobenzenesulfonamide 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-amino-3-cyanobenzenesulfonamide?
The IUPAC name of 4-amino-3-cyanobenzenesulfonamide (CID 45080631) is 4-amino-3-cyanobenzenesulfonamide.
What is the SMILES notation for 4-amino-3-cyanobenzenesulfonamide?
The canonical SMILES for 4-amino-3-cyanobenzenesulfonamide is N#Cc1cc(S(N)(=O)=O)ccc1N.
What is the InChIKey of 4-amino-3-cyanobenzenesulfonamide?
The InChIKey is BTISBCKRPUVXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O2S/c8-4-5-3-6(13(10,11)12)1-2-7(5)9/h1-3H,9H2,(H2,10,11,12).
What are the key properties of 4-amino-3-cyanobenzenesulfonamide?
4-amino-3-cyanobenzenesulfonamide has a molecular weight of 197.22 g/mol, XLogP of -0.21, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-cyanobenzenesulfonamide is sourced from PubChem (CID 45080631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).