4-bromo-3-[(2-hydroxy-3-methoxypropyl)sulfamoyl]-5-methylbenzoic acid

C12H16BrNO6S — CID 114362508

IUPAC4-bromo-3-[(2-hydroxy-3-methoxypropyl)sulfamoyl]-5-methylbenzoic acid
SMILESCOCC(O)CNS(=O)(=O)c1cc(C(=O)O)cc(C)c1Br
InChIInChI=1S/C12H16BrNO6S/c1-7-3-8(12(16)17)4-10(11(7)13)21(18,19)14-5-9(15)6-20-2/h3-4,9,14-15H,5-6H2,1-2H3,(H,16,17)
InChIKeyVDTRFYYWHRLUNX-UHFFFAOYSA-N
MW382.23 g/mol
LogP0.74
Rot. Bonds7

About 4-bromo-3-[(2-hydroxy-3-methoxypropyl)sulfamoyl]-5-methylbenzoic acid

4-bromo-3-[(2-hydroxy-3-methoxypropyl)sulfamoyl]-5-methylbenzoic acid (PubChem CID 114362508) has the molecular formula C12H16BrNO6S and a molecular weight of 382.23 g/mol. Its IUPAC name is 4-bromo-3-[(2-hydroxy-3-methoxypropyl)sulfamoyl]-5-methylbenzoic acid.

Molecular Properties

Compound Name4-bromo-3-[(2-hydroxy-3-methoxypropyl)sulfamoyl]-5-methylbenzoic acid
PubChem CID114362508
Molecular FormulaC12H16BrNO6S
Molecular Weight382.23 g/mol
Exact Mass380.99
IUPAC Name4-bromo-3-[(2-hydroxy-3-methoxypropyl)sulfamoyl]-5-methylbenzoic acid
SMILESCOCC(O)CNS(=O)(=O)c1cc(C(=O)O)cc(C)c1Br
InChIInChI=1S/C12H16BrNO6S/c1-7-3-8(12(16)17)4-10(11(7)13)21(18,19)14-5-9(15)6-20-2/h3-4,9,14-15H,5-6H2,1-2H3,(H,16,17)
InChIKeyVDTRFYYWHRLUNX-UHFFFAOYSA-N
XLogP0.74
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.23
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-3-(2-hydroxypentylsulfamoyl)-5-methylbenzoic acid
CID 114362852
4-bromo-3-(2-methoxyethoxysulfamoyl)-5-methylbenzoic acid
CID 114362735
4-bromo-3-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]-5-methylbenzoic acid
CID 114362436
3-(2,3-dihydroxypropylsulfamoyl)-4,5-dimethylbenzoic acid
CID 66169951
4-bromo-3-(3-hydroxybutylsulfamoyl)-5-methylbenzoic acid
CID 114362541
4-bromo-3-(2-hydroxyethylsulfamoyl)-5-methylbenzoic acid
CID 114361339
3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 106168362
5-tert-butyl-N-(2-hydroxy-3-methoxypropyl)-2-methylbenzenesulfonamide
CID 78967386
4-bromo-3-[(3-hydroxy-2-methylbutan-2-yl)sulfamoyl]-5-methylbenzoic acid
CID 114362874
3-[(3-hydroxy-2-methylpropyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 65033957
4-bromo-3-methyl-5-(thiophen-2-ylmethylsulfamoyl)benzoic acid
CID 104654364
4-bromo-3-methyl-5-(1,3-thiazol-2-ylmethylsulfamoyl)benzoic acid
CID 114362175

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(2-hydroxy-3-methoxypropyl)sulfamoyl]-5-methylbenzoic acid?
The IUPAC name of 4-bromo-3-[(2-hydroxy-3-methoxypropyl)sulfamoyl]-5-methylbenzoic acid (CID 114362508) is 4-bromo-3-[(2-hydroxy-3-methoxypropyl)sulfamoyl]-5-methylbenzoic acid.
What is the SMILES notation for 4-bromo-3-[(2-hydroxy-3-methoxypropyl)sulfamoyl]-5-methylbenzoic acid?
The canonical SMILES for 4-bromo-3-[(2-hydroxy-3-methoxypropyl)sulfamoyl]-5-methylbenzoic acid is COCC(O)CNS(=O)(=O)c1cc(C(=O)O)cc(C)c1Br.
What is the InChIKey of 4-bromo-3-[(2-hydroxy-3-methoxypropyl)sulfamoyl]-5-methylbenzoic acid?
The InChIKey is VDTRFYYWHRLUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO6S/c1-7-3-8(12(16)17)4-10(11(7)13)21(18,19)14-5-9(15)6-20-2/h3-4,9,14-15H,5-6H2,1-2H3,(H,16,17).
What are the key properties of 4-bromo-3-[(2-hydroxy-3-methoxypropyl)sulfamoyl]-5-methylbenzoic acid?
4-bromo-3-[(2-hydroxy-3-methoxypropyl)sulfamoyl]-5-methylbenzoic acid has a molecular weight of 382.23 g/mol, XLogP of 0.74, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(2-hydroxy-3-methoxypropyl)sulfamoyl]-5-methylbenzoic acid is sourced from PubChem (CID 114362508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).