3-amino-5-[(2-hydroxy-2,4-dimethylpentyl)amino]benzenesulfonamide

C13H23N3O3S — CID 66178938

IUPAC3-amino-5-[(2-hydroxy-2,4-dimethylpentyl)amino]benzenesulfonamide
SMILESCC(C)CC(C)(O)CNc1cc(N)cc(S(N)(=O)=O)c1
InChIInChI=1S/C13H23N3O3S/c1-9(2)7-13(3,17)8-16-11-4-10(14)5-12(6-11)20(15,18)19/h4-6,9,16-17H,7-8,14H2,1-3H3,(H2,15,18,19)
InChIKeyDTQLNJOAEWRDIY-UHFFFAOYSA-N
MW301.41 g/mol
LogP1.13
Rot. Bonds6

About 3-amino-5-[(2-hydroxy-2,4-dimethylpentyl)amino]benzenesulfonamide

3-amino-5-[(2-hydroxy-2,4-dimethylpentyl)amino]benzenesulfonamide (PubChem CID 66178938) has the molecular formula C13H23N3O3S and a molecular weight of 301.41 g/mol. Its IUPAC name is 3-amino-5-[(2-hydroxy-2,4-dimethylpentyl)amino]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-[(2-hydroxy-2,4-dimethylpentyl)amino]benzenesulfonamide
PubChem CID66178938
Molecular FormulaC13H23N3O3S
Molecular Weight301.41 g/mol
Exact Mass301.15
IUPAC Name3-amino-5-[(2-hydroxy-2,4-dimethylpentyl)amino]benzenesulfonamide
SMILESCC(C)CC(C)(O)CNc1cc(N)cc(S(N)(=O)=O)c1
InChIInChI=1S/C13H23N3O3S/c1-9(2)7-13(3,17)8-16-11-4-10(14)5-12(6-11)20(15,18)19/h4-6,9,16-17H,7-8,14H2,1-3H3,(H2,15,18,19)
InChIKeyDTQLNJOAEWRDIY-UHFFFAOYSA-N
XLogP1.13
TPSA118.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
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-5-(2,3-dimethylbutylamino)benzenesulfonamide
CID 64568413
3-fluoro-4-[(2-hydroxy-2,4-dimethylpentyl)amino]benzenesulfonamide
CID 66180002
3-amino-5-(2-hydroxybutylamino)benzenesulfonamide
CID 113491915
2,4-dimethyl-1-(4-methylsulfonylanilino)pentan-2-ol
CID 66178421
3-amino-5-(propan-2-ylamino)benzenesulfonamide
CID 60987493
1-[4-(difluoromethylsulfonyl)anilino]-2,4-dimethylpentan-2-ol
CID 66178235
5-amino-2,3-difluoro-N-(2-hydroxy-2,4-dimethylpentyl)benzenesulfonamide
CID 66181065
2-amino-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-N-methylbenzenesulfonamide
CID 80640880
3-amino-5-(6-methylheptan-2-ylamino)benzenesulfonamide
CID 61469316
3-amino-5-(3-methylbutan-2-ylamino)benzenesulfonamide
CID 54887840
2-(3-amino-5-sulfamoylanilino)ethylurea
CID 83115831
3-amino-5-[(2-hydroxy-2-phenylethyl)amino]benzenesulfonamide
CID 60986703

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[(2-hydroxy-2,4-dimethylpentyl)amino]benzenesulfonamide?
The IUPAC name of 3-amino-5-[(2-hydroxy-2,4-dimethylpentyl)amino]benzenesulfonamide (CID 66178938) is 3-amino-5-[(2-hydroxy-2,4-dimethylpentyl)amino]benzenesulfonamide.
What is the SMILES notation for 3-amino-5-[(2-hydroxy-2,4-dimethylpentyl)amino]benzenesulfonamide?
The canonical SMILES for 3-amino-5-[(2-hydroxy-2,4-dimethylpentyl)amino]benzenesulfonamide is CC(C)CC(C)(O)CNc1cc(N)cc(S(N)(=O)=O)c1.
What is the InChIKey of 3-amino-5-[(2-hydroxy-2,4-dimethylpentyl)amino]benzenesulfonamide?
The InChIKey is DTQLNJOAEWRDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3S/c1-9(2)7-13(3,17)8-16-11-4-10(14)5-12(6-11)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-5-[(2-hydroxy-2,4-dimethylpentyl)amino]benzenesulfonamide?
3-amino-5-[(2-hydroxy-2,4-dimethylpentyl)amino]benzenesulfonamide has a molecular weight of 301.41 g/mol, XLogP of 1.13, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[(2-hydroxy-2,4-dimethylpentyl)amino]benzenesulfonamide is sourced from PubChem (CID 66178938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).