3-bromo-5-[(2-ethoxy-2-oxoethyl)sulfamoyl]-4-methylbenzoic acid

C12H14BrNO6S — CID 81475629

IUPAC3-bromo-5-[(2-ethoxy-2-oxoethyl)sulfamoyl]-4-methylbenzoic acid
SMILESCCOC(=O)CNS(=O)(=O)c1cc(C(=O)O)cc(Br)c1C
InChIInChI=1S/C12H14BrNO6S/c1-3-20-11(15)6-14-21(18,19)10-5-8(12(16)17)4-9(13)7(10)2/h4-5,14H,3,6H2,1-2H3,(H,16,17)
InChIKeyXLTWWHUMPVDLQH-UHFFFAOYSA-N
MW380.22 g/mol
LogP1.30
Rot. Bonds6

About 3-bromo-5-[(2-ethoxy-2-oxoethyl)sulfamoyl]-4-methylbenzoic acid

3-bromo-5-[(2-ethoxy-2-oxoethyl)sulfamoyl]-4-methylbenzoic acid (PubChem CID 81475629) has the molecular formula C12H14BrNO6S and a molecular weight of 380.22 g/mol. Its IUPAC name is 3-bromo-5-[(2-ethoxy-2-oxoethyl)sulfamoyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-bromo-5-[(2-ethoxy-2-oxoethyl)sulfamoyl]-4-methylbenzoic acid
PubChem CID81475629
Molecular FormulaC12H14BrNO6S
Molecular Weight380.22 g/mol
Exact Mass378.97
IUPAC Name3-bromo-5-[(2-ethoxy-2-oxoethyl)sulfamoyl]-4-methylbenzoic acid
SMILESCCOC(=O)CNS(=O)(=O)c1cc(C(=O)O)cc(Br)c1C
InChIInChI=1S/C12H14BrNO6S/c1-3-20-11(15)6-14-21(18,19)10-5-8(12(16)17)4-9(13)7(10)2/h4-5,14H,3,6H2,1-2H3,(H,16,17)
InChIKeyXLTWWHUMPVDLQH-UHFFFAOYSA-N
XLogP1.30
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.22
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-5-[(3-methoxy-3-oxopropyl)sulfamoyl]-4-methylbenzoic acid
CID 81475979
3-bromo-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-4-methylbenzoic acid
CID 115358262
3-bromo-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid
CID 81476492
3-bromo-5-[2-(2-hydroxyethoxy)ethylsulfamoyl]-4-methylbenzoic acid
CID 81479670
3-bromo-5-[3-(ethylamino)propylsulfamoyl]-4-methylbenzoic acid
CID 81476414
3-[[2-(benzylamino)-2-oxoethyl]sulfamoyl]-5-bromo-4-methylbenzoic acid
CID 113265359
3-bromo-4-methyl-5-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid
CID 81479877
3-bromo-4-[(2-methoxy-2-oxoethyl)sulfamoyl]benzoic acid
CID 28540514
3-[(1-amino-1-oxopropan-2-yl)sulfamoyl]-5-bromo-4-methylbenzoic acid
CID 81488673
3-bromo-5-(1-hydroxypropan-2-ylsulfamoyl)-4-methylbenzoic acid
CID 81488308
3-bromo-4-methyl-5-(1,3-thiazol-4-ylmethylsulfamoyl)benzoic acid
CID 81479869
3-bromo-5-(5-hydroxypentan-2-ylsulfamoyl)-4-methylbenzoic acid
CID 81480074

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(2-ethoxy-2-oxoethyl)sulfamoyl]-4-methylbenzoic acid?
The IUPAC name of 3-bromo-5-[(2-ethoxy-2-oxoethyl)sulfamoyl]-4-methylbenzoic acid (CID 81475629) is 3-bromo-5-[(2-ethoxy-2-oxoethyl)sulfamoyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-bromo-5-[(2-ethoxy-2-oxoethyl)sulfamoyl]-4-methylbenzoic acid?
The canonical SMILES for 3-bromo-5-[(2-ethoxy-2-oxoethyl)sulfamoyl]-4-methylbenzoic acid is CCOC(=O)CNS(=O)(=O)c1cc(C(=O)O)cc(Br)c1C.
What is the InChIKey of 3-bromo-5-[(2-ethoxy-2-oxoethyl)sulfamoyl]-4-methylbenzoic acid?
The InChIKey is XLTWWHUMPVDLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO6S/c1-3-20-11(15)6-14-21(18,19)10-5-8(12(16)17)4-9(13)7(10)2/h4-5,14H,3,6H2,1-2H3,(H,16,17).
What are the key properties of 3-bromo-5-[(2-ethoxy-2-oxoethyl)sulfamoyl]-4-methylbenzoic acid?
3-bromo-5-[(2-ethoxy-2-oxoethyl)sulfamoyl]-4-methylbenzoic acid has a molecular weight of 380.22 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(2-ethoxy-2-oxoethyl)sulfamoyl]-4-methylbenzoic acid is sourced from PubChem (CID 81475629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).