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

C11H17BrN2O4S — CID 107864437

IUPAC2-amino-4-bromo-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzenesulfonamide
SMILESCCC(CO)(CO)NS(=O)(=O)c1ccc(Br)cc1N
InChIInChI=1S/C11H17BrN2O4S/c1-2-11(6-15,7-16)14-19(17,18)10-4-3-8(12)5-9(10)13/h3-5,14-16H,2,6-7,13H2,1H3
InChIKeyWHUPJVUTPAFJDS-UHFFFAOYSA-N
MW353.24 g/mol
LogP0.44
Rot. Bonds6

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

2-amino-4-bromo-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzenesulfonamide (PubChem CID 107864437) has the molecular formula C11H17BrN2O4S and a molecular weight of 353.24 g/mol. Its IUPAC name is 2-amino-4-bromo-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-4-bromo-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzenesulfonamide
PubChem CID107864437
Molecular FormulaC11H17BrN2O4S
Molecular Weight353.24 g/mol
Exact Mass352.01
IUPAC Name2-amino-4-bromo-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzenesulfonamide
SMILESCCC(CO)(CO)NS(=O)(=O)c1ccc(Br)cc1N
InChIInChI=1S/C11H17BrN2O4S/c1-2-11(6-15,7-16)14-19(17,18)10-4-3-8(12)5-9(10)13/h3-5,14-16H,2,6-7,13H2,1H3
InChIKeyWHUPJVUTPAFJDS-UHFFFAOYSA-N
XLogP0.44
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.24
LogP ≤ 50.44
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

2-amino-5-bromo-4-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzenesulfonamide
CID 107864446
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
2-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methylbenzenesulfonamide
CID 107843630
4-amino-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzenesulfonamide
CID 107864487
5-amino-4-bromo-2-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide
CID 116530284
2-amino-4-chloro-N-(3-ethylpentan-3-yl)benzenesulfonamide
CID 65039815
3-amino-5-bromo-N-(3-ethylpentan-3-yl)-2-methylbenzenesulfonamide
CID 114379785
4-amino-2-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide
CID 62525141
3-bromo-4-[3-(hydroxymethyl)pentan-3-ylsulfamoyl]benzoic acid
CID 62518923
2,4-dibromo-N-(1-hydroxy-2-methylbutan-2-yl)benzenesulfonamide
CID 64557229
5-amino-4-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzenesulfonamide
CID 107864496

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-bromo-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzenesulfonamide?
The IUPAC name of 2-amino-4-bromo-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzenesulfonamide (CID 107864437) is 2-amino-4-bromo-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzenesulfonamide.
What is the SMILES notation for 2-amino-4-bromo-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzenesulfonamide?
The canonical SMILES for 2-amino-4-bromo-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzenesulfonamide is CCC(CO)(CO)NS(=O)(=O)c1ccc(Br)cc1N.
What is the InChIKey of 2-amino-4-bromo-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzenesulfonamide?
The InChIKey is WHUPJVUTPAFJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O4S/c1-2-11(6-15,7-16)14-19(17,18)10-4-3-8(12)5-9(10)13/h3-5,14-16H,2,6-7,13H2,1H3.
What are the key properties of 2-amino-4-bromo-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzenesulfonamide?
2-amino-4-bromo-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzenesulfonamide has a molecular weight of 353.24 g/mol, XLogP of 0.44, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-bromo-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzenesulfonamide is sourced from PubChem (CID 107864437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).