4-amino-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzenesulfonamide

C12H20N2O4S — CID 107864487

IUPAC4-amino-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzenesulfonamide
SMILESCCC(CO)(CO)NS(=O)(=O)c1ccc(N)cc1C
InChIInChI=1S/C12H20N2O4S/c1-3-12(7-15,8-16)14-19(17,18)11-5-4-10(13)6-9(11)2/h4-6,14-16H,3,7-8,13H2,1-2H3
InChIKeyUFQUEQOAKIBXPR-UHFFFAOYSA-N
MW288.37 g/mol
LogP-0.01
Rot. Bonds6

About 4-amino-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzenesulfonamide

4-amino-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzenesulfonamide (PubChem CID 107864487) has the molecular formula C12H20N2O4S and a molecular weight of 288.37 g/mol. Its IUPAC name is 4-amino-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzenesulfonamide
PubChem CID107864487
Molecular FormulaC12H20N2O4S
Molecular Weight288.37 g/mol
Exact Mass288.11
IUPAC Name4-amino-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzenesulfonamide
SMILESCCC(CO)(CO)NS(=O)(=O)c1ccc(N)cc1C
InChIInChI=1S/C12H20N2O4S/c1-3-12(7-15,8-16)14-19(17,18)11-5-4-10(13)6-9(11)2/h4-6,14-16H,3,7-8,13H2,1-2H3
InChIKeyUFQUEQOAKIBXPR-UHFFFAOYSA-N
XLogP-0.01
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 5-0.01
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

4-amino-2-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide
CID 62525141
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methyl-4-nitrobenzenesulfonamide
CID 107866679
5-amino-4-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzenesulfonamide
CID 107864496
2-amino-4-bromo-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzenesulfonamide
CID 107864437
4-amino-2-bromo-N-(3-ethylpentan-3-yl)benzenesulfonamide
CID 65039299
4-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-fluorobenzenesulfonamide
CID 107843632
2-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylbenzenesulfonamide
CID 107866862
5-amino-2-bromo-N-(3-ethylpentan-3-yl)benzenesulfonamide
CID 65206847
2-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methylbenzenesulfonamide
CID 107843630
2-amino-N-[3-(hydroxymethyl)pentan-3-yl]-4-methoxybenzenesulfonamide
CID 62524804
2-amino-4-cyano-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide
CID 64900444
3-amino-4-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylbenzenesulfonamide
CID 107864427

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzenesulfonamide?
The IUPAC name of 4-amino-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzenesulfonamide (CID 107864487) is 4-amino-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 4-amino-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzenesulfonamide?
The canonical SMILES for 4-amino-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzenesulfonamide is CCC(CO)(CO)NS(=O)(=O)c1ccc(N)cc1C.
What is the InChIKey of 4-amino-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzenesulfonamide?
The InChIKey is UFQUEQOAKIBXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S/c1-3-12(7-15,8-16)14-19(17,18)11-5-4-10(13)6-9(11)2/h4-6,14-16H,3,7-8,13H2,1-2H3.
What are the key properties of 4-amino-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzenesulfonamide?
4-amino-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzenesulfonamide has a molecular weight of 288.37 g/mol, XLogP of -0.01, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 107864487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).