3-amino-N-(1-hydroxy-2-methylbutan-2-yl)-4-methylbenzenesulfonamide

C12H20N2O3S — CID 64549704

IUPAC3-amino-N-(1-hydroxy-2-methylbutan-2-yl)-4-methylbenzenesulfonamide
SMILESCCC(C)(CO)NS(=O)(=O)c1ccc(C)c(N)c1
InChIInChI=1S/C12H20N2O3S/c1-4-12(3,8-15)14-18(16,17)10-6-5-9(2)11(13)7-10/h5-7,14-15H,4,8,13H2,1-3H3
InChIKeyYXXVCUONKQJROD-UHFFFAOYSA-N
MW272.37 g/mol
LogP1.02
Rot. Bonds5

About 3-amino-N-(1-hydroxy-2-methylbutan-2-yl)-4-methylbenzenesulfonamide

3-amino-N-(1-hydroxy-2-methylbutan-2-yl)-4-methylbenzenesulfonamide (PubChem CID 64549704) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 3-amino-N-(1-hydroxy-2-methylbutan-2-yl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(1-hydroxy-2-methylbutan-2-yl)-4-methylbenzenesulfonamide
PubChem CID64549704
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name3-amino-N-(1-hydroxy-2-methylbutan-2-yl)-4-methylbenzenesulfonamide
SMILESCCC(C)(CO)NS(=O)(=O)c1ccc(C)c(N)c1
InChIInChI=1S/C12H20N2O3S/c1-4-12(3,8-15)14-18(16,17)10-6-5-9(2)11(13)7-10/h5-7,14-15H,4,8,13H2,1-3H3
InChIKeyYXXVCUONKQJROD-UHFFFAOYSA-N
XLogP1.02
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(2-ethyl-2-hydroxybutyl)-4-methylbenzenesulfonamide
CID 65103032
2-amino-N-(1-hydroxy-2-methylbutan-2-yl)-6-methylbenzenesulfonamide
CID 64549084
N-(1-hydroxy-2-methylbutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 64555652
3-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]-4-methylbenzoic acid
CID 64550339
3-fluoro-N-(1-hydroxy-2-methylbutan-2-yl)-4-methoxybenzenesulfonamide
CID 64557210
N-(1-hydroxy-2-methylbutan-2-yl)-2,4,6-trimethylbenzenesulfonamide
CID 64556229
2-methyl-4-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide
CID 106329096
4-chloro-N-(1-hydroxy-2-methylbutan-2-yl)-2-methylbenzenesulfonamide
CID 64557435
4-methyl-3-(methylaminomethyl)-N-(3-methylpentan-3-yl)benzenesulfonamide
CID 106331807
3-amino-N-[2-(4-hydroxyphenyl)ethyl]-4-methylbenzenesulfonamide
CID 61239053
4-cyano-N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-methylbenzenesulfonamide
CID 106919854
N-(1-hydroxy-2-methylbutan-2-yl)-1-methyl-2-oxo-3H-indole-5-sulfonamide
CID 64557415

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(1-hydroxy-2-methylbutan-2-yl)-4-methylbenzenesulfonamide?
The IUPAC name of 3-amino-N-(1-hydroxy-2-methylbutan-2-yl)-4-methylbenzenesulfonamide (CID 64549704) is 3-amino-N-(1-hydroxy-2-methylbutan-2-yl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(1-hydroxy-2-methylbutan-2-yl)-4-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-(1-hydroxy-2-methylbutan-2-yl)-4-methylbenzenesulfonamide is CCC(C)(CO)NS(=O)(=O)c1ccc(C)c(N)c1.
What is the InChIKey of 3-amino-N-(1-hydroxy-2-methylbutan-2-yl)-4-methylbenzenesulfonamide?
The InChIKey is YXXVCUONKQJROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-4-12(3,8-15)14-18(16,17)10-6-5-9(2)11(13)7-10/h5-7,14-15H,4,8,13H2,1-3H3.
What are the key properties of 3-amino-N-(1-hydroxy-2-methylbutan-2-yl)-4-methylbenzenesulfonamide?
3-amino-N-(1-hydroxy-2-methylbutan-2-yl)-4-methylbenzenesulfonamide has a molecular weight of 272.37 g/mol, XLogP of 1.02, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(1-hydroxy-2-methylbutan-2-yl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 64549704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).