4-bromo-3-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-5-methylbenzoic acid

C12H14BrNO6S — CID 104654475

IUPAC4-bromo-3-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-5-methylbenzoic acid
SMILESCOC(=O)CN(C)S(=O)(=O)c1cc(C(=O)O)cc(C)c1Br
InChIInChI=1S/C12H14BrNO6S/c1-7-4-8(12(16)17)5-9(11(7)13)21(18,19)14(2)6-10(15)20-3/h4-5H,6H2,1-3H3,(H,16,17)
InChIKeyCEPPDQPNAITJLK-UHFFFAOYSA-N
MW380.22 g/mol
LogP1.25
Rot. Bonds5

About 4-bromo-3-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-5-methylbenzoic acid

4-bromo-3-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-5-methylbenzoic acid (PubChem CID 104654475) has the molecular formula C12H14BrNO6S and a molecular weight of 380.22 g/mol. Its IUPAC name is 4-bromo-3-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-5-methylbenzoic acid.

Molecular Properties

Compound Name4-bromo-3-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-5-methylbenzoic acid
PubChem CID104654475
Molecular FormulaC12H14BrNO6S
Molecular Weight380.22 g/mol
Exact Mass378.97
IUPAC Name4-bromo-3-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-5-methylbenzoic acid
SMILESCOC(=O)CN(C)S(=O)(=O)c1cc(C(=O)O)cc(C)c1Br
InChIInChI=1S/C12H14BrNO6S/c1-7-4-8(12(16)17)5-9(11(7)13)21(18,19)14(2)6-10(15)20-3/h4-5H,6H2,1-3H3,(H,16,17)
InChIKeyCEPPDQPNAITJLK-UHFFFAOYSA-N
XLogP1.25
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.22
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-3-(2-methoxyethoxysulfamoyl)-5-methylbenzoic acid
CID 114362735
methyl 2-[(3-amino-5-bromo-2-methylphenyl)sulfonyl-methylamino]acetate
CID 114378745
methyl 2-[(5-amino-2-bromophenyl)sulfonyl-methylamino]acetate
CID 65202048
3-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-2-methylbenzoic acid
CID 63742310
3-[[2-(2-methoxycarbonylanilino)-2-oxoethyl]-methylsulfamoyl]-4,5-dimethylbenzoic acid
CID 166200466
3-bromo-5-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-2-methylbenzoic acid
CID 79575901
methyl 2-[(4-bromo-2-chlorophenyl)sulfonyl-methylamino]acetate
CID 39965306
3-[2-hydroxyethyl(methyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 54876272
4-bromo-3-(2-hydroxyethylsulfamoyl)-5-methylbenzoic acid
CID 114361339
4-bromo-3-[(2-hydroxy-3-methoxypropyl)sulfamoyl]-5-methylbenzoic acid
CID 114362508
3-[methoxy(methyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 43406432
4-[[(2-methoxy-2-oxoethyl)-methylsulfamoyl]methyl]benzoic acid
CID 43362585

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-5-methylbenzoic acid?
The IUPAC name of 4-bromo-3-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-5-methylbenzoic acid (CID 104654475) is 4-bromo-3-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-5-methylbenzoic acid.
What is the SMILES notation for 4-bromo-3-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-5-methylbenzoic acid?
The canonical SMILES for 4-bromo-3-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-5-methylbenzoic acid is COC(=O)CN(C)S(=O)(=O)c1cc(C(=O)O)cc(C)c1Br.
What is the InChIKey of 4-bromo-3-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-5-methylbenzoic acid?
The InChIKey is CEPPDQPNAITJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO6S/c1-7-4-8(12(16)17)5-9(11(7)13)21(18,19)14(2)6-10(15)20-3/h4-5H,6H2,1-3H3,(H,16,17).
What are the key properties of 4-bromo-3-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-5-methylbenzoic acid?
4-bromo-3-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-5-methylbenzoic acid has a molecular weight of 380.22 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-5-methylbenzoic acid is sourced from PubChem (CID 104654475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).