3-amino-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-N-methylbenzenesulfonamide

C12H21N3O3S — CID 115358102

IUPAC3-amino-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NCC(C)(C)CO)c(N)c1
InChIInChI=1S/C12H21N3O3S/c1-12(2,8-16)7-15-11-5-4-9(6-10(11)13)19(17,18)14-3/h4-6,14-16H,7-8,13H2,1-3H3
InChIKeyYECCRCHSSGVYIN-UHFFFAOYSA-N
MW287.38 g/mol
LogP0.61
Rot. Bonds6

About 3-amino-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-N-methylbenzenesulfonamide

3-amino-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-N-methylbenzenesulfonamide (PubChem CID 115358102) has the molecular formula C12H21N3O3S and a molecular weight of 287.38 g/mol. Its IUPAC name is 3-amino-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-N-methylbenzenesulfonamide
PubChem CID115358102
Molecular FormulaC12H21N3O3S
Molecular Weight287.38 g/mol
Exact Mass287.13
IUPAC Name3-amino-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NCC(C)(C)CO)c(N)c1
InChIInChI=1S/C12H21N3O3S/c1-12(2,8-16)7-15-11-5-4-9(6-10(11)13)19(17,18)14-3/h4-6,14-16H,7-8,13H2,1-3H3
InChIKeyYECCRCHSSGVYIN-UHFFFAOYSA-N
XLogP0.61
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-amino-4-[(3-hydroxy-2,2-dimethylpropyl)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

3-amino-4-[(5-hydroxy-2,2-dimethylpentyl)amino]-N-methylbenzenesulfonamide
CID 106141042
3-amino-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-N,N-dimethylbenzenesulfonamide
CID 115358157
3-amino-4-(tert-butylamino)-N-methylbenzenesulfonamide
CID 43449158
3-(2-amino-4-methylsulfonylanilino)-2-methylpropane-1,2-diol
CID 66170096
3-amino-N-methyl-4-(2-methylsulfonylethylamino)benzenesulfonamide
CID 54935258
3-amino-4-[2-(2-hydroxyethoxy)ethylamino]-N-methylbenzenesulfonamide
CID 62498772
3-amino-4-(1,3-dihydroxypropan-2-ylamino)-N-methylbenzenesulfonamide
CID 65310174
3-amino-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-N-methylbenzamide
CID 82999428
3-amino-4-(2-cyclopentylethylamino)-N-methylbenzenesulfonamide
CID 60920158
3-amino-N-methyl-4-[(2,2,3,3-tetramethylcyclopropyl)methylamino]benzenesulfonamide
CID 79352658
3-amino-N-methyl-4-(pyridin-4-ylmethylamino)benzenesulfonamide
CID 43449150
3-amino-N-methyl-4-[(1-methylcyclopentyl)methylamino]benzenesulfonamide
CID 63821852

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-N-methylbenzenesulfonamide?
The IUPAC name of 3-amino-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-N-methylbenzenesulfonamide (CID 115358102) is 3-amino-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(NCC(C)(C)CO)c(N)c1.
What is the InChIKey of 3-amino-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-N-methylbenzenesulfonamide?
The InChIKey is YECCRCHSSGVYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3S/c1-12(2,8-16)7-15-11-5-4-9(6-10(11)13)19(17,18)14-3/h4-6,14-16H,7-8,13H2,1-3H3.
What are the key properties of 3-amino-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-N-methylbenzenesulfonamide?
3-amino-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-N-methylbenzenesulfonamide has a molecular weight of 287.38 g/mol, XLogP of 0.61, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-N-methylbenzenesulfonamide is sourced from PubChem (CID 115358102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).