2-amino-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-N-methylbenzenesulfonamide

C14H25N3O3S — CID 80640880

IUPAC2-amino-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NCC(C)(O)CC(C)C)cc1N
InChIInChI=1S/C14H25N3O3S/c1-10(2)8-14(3,18)9-17-11-5-6-13(12(15)7-11)21(19,20)16-4/h5-7,10,16-18H,8-9,15H2,1-4H3
InChIKeyDBPUPMFCFKNCKY-UHFFFAOYSA-N
MW315.44 g/mol
LogP1.39
Rot. Bonds7

About 2-amino-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-N-methylbenzenesulfonamide

2-amino-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-N-methylbenzenesulfonamide (PubChem CID 80640880) has the molecular formula C14H25N3O3S and a molecular weight of 315.44 g/mol. Its IUPAC name is 2-amino-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-amino-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-N-methylbenzenesulfonamide
PubChem CID80640880
Molecular FormulaC14H25N3O3S
Molecular Weight315.44 g/mol
Exact Mass315.16
IUPAC Name2-amino-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NCC(C)(O)CC(C)C)cc1N
InChIInChI=1S/C14H25N3O3S/c1-10(2)8-14(3,18)9-17-11-5-6-13(12(15)7-11)21(19,20)16-4/h5-7,10,16-18H,8-9,15H2,1-4H3
InChIKeyDBPUPMFCFKNCKY-UHFFFAOYSA-N
XLogP1.39
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-amino-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-N-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-4-(3-hydroxypropylamino)-N-methylbenzenesulfonamide
CID 80645934
2-amino-4-[(2-hydroxy-2-methylbutyl)amino]benzenesulfonamide
CID 79466378
2-amino-N-methyl-4-[(2-methyl-3-methylsulfanylpropyl)amino]benzenesulfonamide
CID 80646449
2,4-dimethyl-1-(4-methylsulfonylanilino)pentan-2-ol
CID 66178421
2-amino-N-methyl-4-(2-sulfamoylethylamino)benzenesulfonamide
CID 80645656
2-amino-N-methyl-4-(2-methylpentan-3-ylamino)benzenesulfonamide
CID 80645869
2-[3-amino-4-(methylsulfamoyl)anilino]-2-methylpropanamide
CID 80646159
2-[3-amino-4-(methylsulfamoyl)anilino]ethyl carbamate
CID 83202387
3-amino-5-[(2-hydroxy-2,4-dimethylpentyl)amino]benzenesulfonamide
CID 66178938
1-[4-(difluoromethylsulfonyl)anilino]-2,4-dimethylpentan-2-ol
CID 66178235
2-amino-N-methyl-4-(octylamino)benzenesulfonamide
CID 115566200
2-amino-N-methyl-4-(4-methylhexan-2-ylamino)benzenesulfonamide
CID 80645953

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-N-methylbenzenesulfonamide?
The IUPAC name of 2-amino-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-N-methylbenzenesulfonamide (CID 80640880) is 2-amino-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-amino-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-N-methylbenzenesulfonamide?
The canonical SMILES for 2-amino-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(NCC(C)(O)CC(C)C)cc1N.
What is the InChIKey of 2-amino-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-N-methylbenzenesulfonamide?
The InChIKey is DBPUPMFCFKNCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O3S/c1-10(2)8-14(3,18)9-17-11-5-6-13(12(15)7-11)21(19,20)16-4/h5-7,10,16-18H,8-9,15H2,1-4H3.
What are the key properties of 2-amino-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-N-methylbenzenesulfonamide?
2-amino-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-N-methylbenzenesulfonamide has a molecular weight of 315.44 g/mol, XLogP of 1.39, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-N-methylbenzenesulfonamide is sourced from PubChem (CID 80640880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).