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

C13H23N3O3S — CID 115358157

IUPAC3-amino-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(NCC(C)(C)CO)c(N)c1
InChIInChI=1S/C13H23N3O3S/c1-13(2,9-17)8-15-12-6-5-10(7-11(12)14)20(18,19)16(3)4/h5-7,15,17H,8-9,14H2,1-4H3
InChIKeySVICBTZFJUNONP-UHFFFAOYSA-N
MW301.41 g/mol
LogP0.95
Rot. Bonds6

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

3-amino-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 115358157) has the molecular formula C13H23N3O3S and a molecular weight of 301.41 g/mol. Its IUPAC name is 3-amino-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-N,N-dimethylbenzenesulfonamide
PubChem CID115358157
Molecular FormulaC13H23N3O3S
Molecular Weight301.41 g/mol
Exact Mass301.15
IUPAC Name3-amino-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(NCC(C)(C)CO)c(N)c1
InChIInChI=1S/C13H23N3O3S/c1-13(2,9-17)8-15-12-6-5-10(7-11(12)14)20(18,19)16(3)4/h5-7,15,17H,8-9,14H2,1-4H3
InChIKeySVICBTZFJUNONP-UHFFFAOYSA-N
XLogP0.95
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-amino-4-(dimethylsulfamoyl)anilino]-2,2-dimethylpropanamide
CID 106275246
3-amino-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-N-methylbenzenesulfonamide
CID 115358102
3-amino-4-(2-aminoethylamino)-N,N-dimethylbenzenesulfonamide
CID 62483234
4-amino-3-[(2-hydroxy-2-methylpropyl)amino]-N,N-dimethylbenzenesulfonamide
CID 82900510
3-amino-4-(2-methoxyethylamino)-N,N-dimethylbenzenesulfonamide
CID 43162681
3-(2-amino-4-methylsulfonylanilino)-2-methylpropane-1,2-diol
CID 66170096
4-amino-3-(2-hydroxyethylamino)-N,N-dimethylbenzenesulfonamide
CID 82899068
3-amino-4-[(5-hydroxy-2,2-dimethylpentyl)amino]-N-methylbenzenesulfonamide
CID 106141042
3-amino-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-N-methylbenzamide
CID 82999428
2-[2-amino-4-(dimethylsulfamoyl)anilino]propanamide
CID 43545447
3-amino-4-[(2-ethyl-2-hydroxybutyl)amino]benzenesulfonamide
CID 65102697
3-amino-N,N-dimethyl-4-(2-methylanilino)benzenesulfonamide
CID 43341118

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-amino-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-N,N-dimethylbenzenesulfonamide (CID 115358157) is 3-amino-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-amino-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-amino-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-N,N-dimethylbenzenesulfonamide is CN(C)S(=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,N-dimethylbenzenesulfonamide?
The InChIKey is SVICBTZFJUNONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3S/c1-13(2,9-17)8-15-12-6-5-10(7-11(12)14)20(18,19)16(3)4/h5-7,15,17H,8-9,14H2,1-4H3.
What are the key properties of 3-amino-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-N,N-dimethylbenzenesulfonamide?
3-amino-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 301.41 g/mol, XLogP of 0.95, 6 rotatable bonds, 3 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,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 115358157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).