3-amino-4-[(2-hydroxy-4,4-dimethylpentyl)amino]benzenesulfonamide

C13H23N3O3S — CID 107150923

IUPAC3-amino-4-[(2-hydroxy-4,4-dimethylpentyl)amino]benzenesulfonamide
SMILESCC(C)(C)CC(O)CNc1ccc(S(N)(=O)=O)cc1N
InChIInChI=1S/C13H23N3O3S/c1-13(2,3)7-9(17)8-16-12-5-4-10(6-11(12)14)20(15,18)19/h4-6,9,16-17H,7-8,14H2,1-3H3,(H2,15,18,19)
InChIKeyQJSLWWGMCGKJDZ-UHFFFAOYSA-N
MW301.41 g/mol
LogP1.13
Rot. Bonds5

About 3-amino-4-[(2-hydroxy-4,4-dimethylpentyl)amino]benzenesulfonamide

3-amino-4-[(2-hydroxy-4,4-dimethylpentyl)amino]benzenesulfonamide (PubChem CID 107150923) has the molecular formula C13H23N3O3S and a molecular weight of 301.41 g/mol. Its IUPAC name is 3-amino-4-[(2-hydroxy-4,4-dimethylpentyl)amino]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-[(2-hydroxy-4,4-dimethylpentyl)amino]benzenesulfonamide
PubChem CID107150923
Molecular FormulaC13H23N3O3S
Molecular Weight301.41 g/mol
Exact Mass301.15
IUPAC Name3-amino-4-[(2-hydroxy-4,4-dimethylpentyl)amino]benzenesulfonamide
SMILESCC(C)(C)CC(O)CNc1ccc(S(N)(=O)=O)cc1N
InChIInChI=1S/C13H23N3O3S/c1-13(2,3)7-9(17)8-16-12-5-4-10(6-11(12)14)20(15,18)19/h4-6,9,16-17H,7-8,14H2,1-3H3,(H2,15,18,19)
InChIKeyQJSLWWGMCGKJDZ-UHFFFAOYSA-N
XLogP1.13
TPSA118.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-(2,3-dimethylbutylamino)benzenesulfonamide
CID 64568212
3-(2-amino-4-sulfamoylanilino)-2-hydroxypropanamide
CID 106166600
3-amino-4-[(2-hydroxy-4,4-dimethylpentyl)amino]-N-methylbenzamide
CID 107150898
3-amino-4-[(2-hydroxy-4,4-dimethylpentyl)amino]-N,N-dimethylbenzamide
CID 107151012
3-amino-4-[(2-hydroxy-2-methylpentyl)amino]benzenesulfonamide
CID 106290169
3-amino-4-[(2-ethyl-2-hydroxybutyl)amino]benzenesulfonamide
CID 65102697
3-amino-4-[(2-methoxy-2-methylpropyl)amino]benzenesulfonamide
CID 113449899
3-amino-4-(2-methylbutan-2-ylamino)benzenesulfonamide
CID 43153449
N-[2-(2-amino-4-sulfamoylanilino)ethyl]acetamide
CID 43552749
3-amino-4-[[2-(methanesulfonamido)-2-methylpropyl]amino]benzenesulfonamide
CID 63861562
1-(2-amino-5-fluoroanilino)-4,4-dimethylpentan-2-ol
CID 107150865
3-amino-4-(propan-2-ylamino)benzenesulfonamide
CID 43153415

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(2-hydroxy-4,4-dimethylpentyl)amino]benzenesulfonamide?
The IUPAC name of 3-amino-4-[(2-hydroxy-4,4-dimethylpentyl)amino]benzenesulfonamide (CID 107150923) is 3-amino-4-[(2-hydroxy-4,4-dimethylpentyl)amino]benzenesulfonamide.
What is the SMILES notation for 3-amino-4-[(2-hydroxy-4,4-dimethylpentyl)amino]benzenesulfonamide?
The canonical SMILES for 3-amino-4-[(2-hydroxy-4,4-dimethylpentyl)amino]benzenesulfonamide is CC(C)(C)CC(O)CNc1ccc(S(N)(=O)=O)cc1N.
What is the InChIKey of 3-amino-4-[(2-hydroxy-4,4-dimethylpentyl)amino]benzenesulfonamide?
The InChIKey is QJSLWWGMCGKJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3S/c1-13(2,3)7-9(17)8-16-12-5-4-10(6-11(12)14)20(15,18)19/h4-6,9,16-17H,7-8,14H2,1-3H3,(H2,15,18,19).
What are the key properties of 3-amino-4-[(2-hydroxy-4,4-dimethylpentyl)amino]benzenesulfonamide?
3-amino-4-[(2-hydroxy-4,4-dimethylpentyl)amino]benzenesulfonamide has a molecular weight of 301.41 g/mol, XLogP of 1.13, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(2-hydroxy-4,4-dimethylpentyl)amino]benzenesulfonamide is sourced from PubChem (CID 107150923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).