3-amino-4,5-dimethylbenzenesulfonamide

C8H12N2O2S — CID 4961879

IUPAC3-amino-4,5-dimethylbenzenesulfonamide
SMILESCc1cc(S(N)(=O)=O)cc(N)c1C
InChIInChI=1S/C8H12N2O2S/c1-5-3-7(13(10,11)12)4-8(9)6(5)2/h3-4H,9H2,1-2H3,(H2,10,11,12)
InChIKeyYXQMLWCILAYJQY-UHFFFAOYSA-N
MW200.26 g/mol
LogP0.53
Rot. Bonds1

About 3-amino-4,5-dimethylbenzenesulfonamide

3-amino-4,5-dimethylbenzenesulfonamide (PubChem CID 4961879) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is 3-amino-4,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-4,5-dimethylbenzenesulfonamide
PubChem CID4961879
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Name3-amino-4,5-dimethylbenzenesulfonamide
SMILESCc1cc(S(N)(=O)=O)cc(N)c1C
InChIInChI=1S/C8H12N2O2S/c1-5-3-7(13(10,11)12)4-8(9)6(5)2/h3-4H,9H2,1-2H3,(H2,10,11,12)
InChIKeyYXQMLWCILAYJQY-UHFFFAOYSA-N
XLogP0.53
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-amino-4,5-dimethylbenzenesulfonamide 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 3-amino-4,5-dimethylbenzenesulfonamide?
The IUPAC name of 3-amino-4,5-dimethylbenzenesulfonamide (CID 4961879) is 3-amino-4,5-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-amino-4,5-dimethylbenzenesulfonamide?
The canonical SMILES for 3-amino-4,5-dimethylbenzenesulfonamide is Cc1cc(S(N)(=O)=O)cc(N)c1C.
What is the InChIKey of 3-amino-4,5-dimethylbenzenesulfonamide?
The InChIKey is YXQMLWCILAYJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S/c1-5-3-7(13(10,11)12)4-8(9)6(5)2/h3-4H,9H2,1-2H3,(H2,10,11,12).
What are the key properties of 3-amino-4,5-dimethylbenzenesulfonamide?
3-amino-4,5-dimethylbenzenesulfonamide has a molecular weight of 200.26 g/mol, XLogP of 0.53, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 4961879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).