3-bromo-4-[3-(hydroxymethyl)pentan-3-ylsulfamoyl]benzoic acid

C13H18BrNO5S — CID 62518923

IUPAC3-bromo-4-[3-(hydroxymethyl)pentan-3-ylsulfamoyl]benzoic acid
SMILESCCC(CC)(CO)NS(=O)(=O)c1ccc(C(=O)O)cc1Br
InChIInChI=1S/C13H18BrNO5S/c1-3-13(4-2,8-16)15-21(19,20)11-6-5-9(12(17)18)7-10(11)14/h5-7,15-16H,3-4,8H2,1-2H3,(H,17,18)
InChIKeyKDVPOHHXNAGFHG-UHFFFAOYSA-N
MW380.26 g/mol
LogP1.98
Rot. Bonds7

About 3-bromo-4-[3-(hydroxymethyl)pentan-3-ylsulfamoyl]benzoic acid

3-bromo-4-[3-(hydroxymethyl)pentan-3-ylsulfamoyl]benzoic acid (PubChem CID 62518923) has the molecular formula C13H18BrNO5S and a molecular weight of 380.26 g/mol. Its IUPAC name is 3-bromo-4-[3-(hydroxymethyl)pentan-3-ylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[3-(hydroxymethyl)pentan-3-ylsulfamoyl]benzoic acid
PubChem CID62518923
Molecular FormulaC13H18BrNO5S
Molecular Weight380.26 g/mol
Exact Mass379.01
IUPAC Name3-bromo-4-[3-(hydroxymethyl)pentan-3-ylsulfamoyl]benzoic acid
SMILESCCC(CC)(CO)NS(=O)(=O)c1ccc(C(=O)O)cc1Br
InChIInChI=1S/C13H18BrNO5S/c1-3-13(4-2,8-16)15-21(19,20)11-6-5-9(12(17)18)7-10(11)14/h5-7,15-16H,3-4,8H2,1-2H3,(H,17,18)
InChIKeyKDVPOHHXNAGFHG-UHFFFAOYSA-N
XLogP1.98
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.26
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-N-(3-ethylpentan-3-yl)-4-methylbenzenesulfonamide
CID 65042425
4-amino-2-bromo-N-(3-ethylpentan-3-yl)benzenesulfonamide
CID 65039299
3-bromo-4-(dimethylaminosulfamoyl)benzoic acid
CID 83004570
3-bromo-4-(piperidin-1-ylsulfamoyl)benzoic acid
CID 83003597
3-bromo-4-[(2-methoxy-2-oxoethyl)sulfamoyl]benzoic acid
CID 28540514
4-amino-2-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide
CID 62525141
2-amino-4-bromo-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzenesulfonamide
CID 107864437
2,4-dibromo-N-(1-hydroxy-2-methylbutan-2-yl)benzenesulfonamide
CID 64557229
5-amino-4-bromo-2-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide
CID 116530284
N-[3-(aminomethyl)pentan-3-yl]-2-bromo-4-methylbenzenesulfonamide
CID 63888396
4-amino-2,6-dibromo-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide
CID 62523961
3-bromo-4-[(3,4-dimethylphenyl)sulfamoyl]benzoic acid
CID 78850990

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[3-(hydroxymethyl)pentan-3-ylsulfamoyl]benzoic acid?
The IUPAC name of 3-bromo-4-[3-(hydroxymethyl)pentan-3-ylsulfamoyl]benzoic acid (CID 62518923) is 3-bromo-4-[3-(hydroxymethyl)pentan-3-ylsulfamoyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[3-(hydroxymethyl)pentan-3-ylsulfamoyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[3-(hydroxymethyl)pentan-3-ylsulfamoyl]benzoic acid is CCC(CC)(CO)NS(=O)(=O)c1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-[3-(hydroxymethyl)pentan-3-ylsulfamoyl]benzoic acid?
The InChIKey is KDVPOHHXNAGFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO5S/c1-3-13(4-2,8-16)15-21(19,20)11-6-5-9(12(17)18)7-10(11)14/h5-7,15-16H,3-4,8H2,1-2H3,(H,17,18).
What are the key properties of 3-bromo-4-[3-(hydroxymethyl)pentan-3-ylsulfamoyl]benzoic acid?
3-bromo-4-[3-(hydroxymethyl)pentan-3-ylsulfamoyl]benzoic acid has a molecular weight of 380.26 g/mol, XLogP of 1.98, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[3-(hydroxymethyl)pentan-3-ylsulfamoyl]benzoic acid is sourced from PubChem (CID 62518923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).