5-bromo-3-[methoxy(methyl)sulfamoyl]-2-methylbenzoic acid

C10H12BrNO5S — CID 139021803

IUPAC5-bromo-3-[methoxy(methyl)sulfamoyl]-2-methylbenzoic acid
SMILESCON(C)S(=O)(=O)c1cc(Br)cc(C(=O)O)c1C
InChIInChI=1S/C10H12BrNO5S/c1-6-8(10(13)14)4-7(11)5-9(6)18(15,16)12(2)17-3/h4-5H,1-3H3,(H,13,14)
InChIKeyZGCQNUMIBPGOCA-UHFFFAOYSA-N
MW338.18 g/mol
LogP1.64
Rot. Bonds4

About 5-bromo-3-[methoxy(methyl)sulfamoyl]-2-methylbenzoic acid

5-bromo-3-[methoxy(methyl)sulfamoyl]-2-methylbenzoic acid (PubChem CID 139021803) has the molecular formula C10H12BrNO5S and a molecular weight of 338.18 g/mol. Its IUPAC name is 5-bromo-3-[methoxy(methyl)sulfamoyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-bromo-3-[methoxy(methyl)sulfamoyl]-2-methylbenzoic acid
PubChem CID139021803
Molecular FormulaC10H12BrNO5S
Molecular Weight338.18 g/mol
Exact Mass336.96
IUPAC Name5-bromo-3-[methoxy(methyl)sulfamoyl]-2-methylbenzoic acid
SMILESCON(C)S(=O)(=O)c1cc(Br)cc(C(=O)O)c1C
InChIInChI=1S/C10H12BrNO5S/c1-6-8(10(13)14)4-7(11)5-9(6)18(15,16)12(2)17-3/h4-5H,1-3H3,(H,13,14)
InChIKeyZGCQNUMIBPGOCA-UHFFFAOYSA-N
XLogP1.64
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.18
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[methoxy(methyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 43406432
2-[methoxy(methyl)sulfamoyl]benzoic acid
CID 13140209
5-chloro-2-methoxy-4-[methoxy(methyl)sulfamoyl]benzoic acid
CID 146108647
3-bromo-5-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-2-methylbenzoic acid
CID 79575901
5-bromo-N-(2-methoxyethyl)-N,2-dimethyl-3-sulfamoylbenzamide
CID 65387443
3-bromo-5-[2,2-dimethylpropyl(methyl)sulfamoyl]-2-methylbenzoic acid
CID 79576117
3-[(5-bromo-2-methyl-3-sulfamoylbenzoyl)-methylamino]-2-methylpropanoic acid
CID 122111706
3-bromo-5-[3-methoxypropyl(methyl)sulfamoyl]-2-methylbenzoic acid
CID 79576127
methyl 2-[(3-amino-5-bromo-2-methylphenyl)sulfonyl-methylamino]acetate
CID 114378745
5-bromo-3-[cyclopentyl(methyl)sulfamoyl]-2-fluorobenzoic acid
CID 43267075
2,5-dibromo-3-chlorosulfonylbenzoic acid
CID 114356378
5-bromo-3-(ethylamino)-2-methylbenzoic acid
CID 123273936

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[methoxy(methyl)sulfamoyl]-2-methylbenzoic acid?
The IUPAC name of 5-bromo-3-[methoxy(methyl)sulfamoyl]-2-methylbenzoic acid (CID 139021803) is 5-bromo-3-[methoxy(methyl)sulfamoyl]-2-methylbenzoic acid.
What is the SMILES notation for 5-bromo-3-[methoxy(methyl)sulfamoyl]-2-methylbenzoic acid?
The canonical SMILES for 5-bromo-3-[methoxy(methyl)sulfamoyl]-2-methylbenzoic acid is CON(C)S(=O)(=O)c1cc(Br)cc(C(=O)O)c1C.
What is the InChIKey of 5-bromo-3-[methoxy(methyl)sulfamoyl]-2-methylbenzoic acid?
The InChIKey is ZGCQNUMIBPGOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO5S/c1-6-8(10(13)14)4-7(11)5-9(6)18(15,16)12(2)17-3/h4-5H,1-3H3,(H,13,14).
What are the key properties of 5-bromo-3-[methoxy(methyl)sulfamoyl]-2-methylbenzoic acid?
5-bromo-3-[methoxy(methyl)sulfamoyl]-2-methylbenzoic acid has a molecular weight of 338.18 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[methoxy(methyl)sulfamoyl]-2-methylbenzoic acid is sourced from PubChem (CID 139021803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).