3-amino-4-[(2,2-dimethyloxan-4-yl)amino]benzenesulfonamide

C13H21N3O3S — CID 83027581

IUPAC3-amino-4-[(2,2-dimethyloxan-4-yl)amino]benzenesulfonamide
SMILESCC1(C)CC(Nc2ccc(S(N)(=O)=O)cc2N)CCO1
InChIInChI=1S/C13H21N3O3S/c1-13(2)8-9(5-6-19-13)16-12-4-3-10(7-11(12)14)20(15,17)18/h3-4,7,9,16H,5-6,8,14H2,1-2H3,(H2,15,17,18)
InChIKeyCVFUDWVGTJQUHR-UHFFFAOYSA-N
MW299.40 g/mol
LogP1.29
Rot. Bonds3

About 3-amino-4-[(2,2-dimethyloxan-4-yl)amino]benzenesulfonamide

3-amino-4-[(2,2-dimethyloxan-4-yl)amino]benzenesulfonamide (PubChem CID 83027581) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 3-amino-4-[(2,2-dimethyloxan-4-yl)amino]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-[(2,2-dimethyloxan-4-yl)amino]benzenesulfonamide
PubChem CID83027581
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name3-amino-4-[(2,2-dimethyloxan-4-yl)amino]benzenesulfonamide
SMILESCC1(C)CC(Nc2ccc(S(N)(=O)=O)cc2N)CCO1
InChIInChI=1S/C13H21N3O3S/c1-13(2)8-9(5-6-19-13)16-12-4-3-10(7-11(12)14)20(15,17)18/h3-4,7,9,16H,5-6,8,14H2,1-2H3,(H2,15,17,18)
InChIKeyCVFUDWVGTJQUHR-UHFFFAOYSA-N
XLogP1.29
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-amino-4-[(2,2-dimethyloxan-4-yl)amino]benzenesulfonamide 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-[(2,2-dimethyloxan-4-yl)amino]benzenesulfonamide?
The IUPAC name of 3-amino-4-[(2,2-dimethyloxan-4-yl)amino]benzenesulfonamide (CID 83027581) is 3-amino-4-[(2,2-dimethyloxan-4-yl)amino]benzenesulfonamide.
What is the SMILES notation for 3-amino-4-[(2,2-dimethyloxan-4-yl)amino]benzenesulfonamide?
The canonical SMILES for 3-amino-4-[(2,2-dimethyloxan-4-yl)amino]benzenesulfonamide is CC1(C)CC(Nc2ccc(S(N)(=O)=O)cc2N)CCO1.
What is the InChIKey of 3-amino-4-[(2,2-dimethyloxan-4-yl)amino]benzenesulfonamide?
The InChIKey is CVFUDWVGTJQUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-13(2)8-9(5-6-19-13)16-12-4-3-10(7-11(12)14)20(15,17)18/h3-4,7,9,16H,5-6,8,14H2,1-2H3,(H2,15,17,18).
What are the key properties of 3-amino-4-[(2,2-dimethyloxan-4-yl)amino]benzenesulfonamide?
3-amino-4-[(2,2-dimethyloxan-4-yl)amino]benzenesulfonamide has a molecular weight of 299.40 g/mol, XLogP of 1.29, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(2,2-dimethyloxan-4-yl)amino]benzenesulfonamide is sourced from PubChem (CID 83027581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).