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

C12H14BrNO6S — CID 79575901

IUPAC3-bromo-5-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-2-methylbenzoic acid
SMILESCOC(=O)CN(C)S(=O)(=O)c1cc(Br)c(C)c(C(=O)O)c1
InChIInChI=1S/C12H14BrNO6S/c1-7-9(12(16)17)4-8(5-10(7)13)21(18,19)14(2)6-11(15)20-3/h4-5H,6H2,1-3H3,(H,16,17)
InChIKeyAEEJHRUBXZCOAL-UHFFFAOYSA-N
MW380.22 g/mol
LogP1.25
Rot. Bonds5

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

3-bromo-5-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-2-methylbenzoic acid (PubChem CID 79575901) has the molecular formula C12H14BrNO6S and a molecular weight of 380.22 g/mol. Its IUPAC name is 3-bromo-5-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-bromo-5-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-2-methylbenzoic acid
PubChem CID79575901
Molecular FormulaC12H14BrNO6S
Molecular Weight380.22 g/mol
Exact Mass378.97
IUPAC Name3-bromo-5-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-2-methylbenzoic acid
SMILESCOC(=O)CN(C)S(=O)(=O)c1cc(Br)c(C)c(C(=O)O)c1
InChIInChI=1S/C12H14BrNO6S/c1-7-9(12(16)17)4-8(5-10(7)13)21(18,19)14(2)6-11(15)20-3/h4-5H,6H2,1-3H3,(H,16,17)
InChIKeyAEEJHRUBXZCOAL-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

3-bromo-5-[3-methoxypropyl(methyl)sulfamoyl]-2-methylbenzoic acid
CID 79576127
3-bromo-2-methyl-5-[methyl-[2-(methylamino)ethyl]sulfamoyl]benzoic acid
CID 79567907
3-bromo-5-[2,2-dimethylpropyl(methyl)sulfamoyl]-2-methylbenzoic acid
CID 79576117
3-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-2-methylbenzoic acid
CID 63742310
3-bromo-5-[ethyl(propan-2-yl)sulfamoyl]-2-methylbenzoic acid
CID 79567345
3-bromo-2-methyl-5-[methyl(pentan-2-yl)sulfamoyl]benzoic acid
CID 79575925
3-bromo-5-[ethyl(propyl)sulfamoyl]-2-methylbenzoic acid
CID 79567475
methyl 2-[(5-amino-2-bromophenyl)sulfonyl-methylamino]acetate
CID 65202048
4-bromo-3-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-5-methylbenzoic acid
CID 104654475
3-bromo-5-(2-hydroxyethylsulfamoyl)-2-methylbenzoic acid
CID 79566411
methyl 2-[(3-amino-5-bromo-2-methylphenyl)sulfonyl-methylamino]acetate
CID 114378745
3-bromo-2-methyl-5-(pentan-3-ylsulfamoyl)benzoic acid
CID 79568455

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-2-methylbenzoic acid?
The IUPAC name of 3-bromo-5-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-2-methylbenzoic acid (CID 79575901) is 3-bromo-5-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-2-methylbenzoic acid.
What is the SMILES notation for 3-bromo-5-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-2-methylbenzoic acid?
The canonical SMILES for 3-bromo-5-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-2-methylbenzoic acid is COC(=O)CN(C)S(=O)(=O)c1cc(Br)c(C)c(C(=O)O)c1.
What is the InChIKey of 3-bromo-5-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-2-methylbenzoic acid?
The InChIKey is AEEJHRUBXZCOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO6S/c1-7-9(12(16)17)4-8(5-10(7)13)21(18,19)14(2)6-11(15)20-3/h4-5H,6H2,1-3H3,(H,16,17).
What are the key properties of 3-bromo-5-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-2-methylbenzoic acid?
3-bromo-5-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-2-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 3-bromo-5-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-2-methylbenzoic acid is sourced from PubChem (CID 79575901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).