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

C13H18BrNO5S — CID 79576127

IUPAC3-bromo-5-[3-methoxypropyl(methyl)sulfamoyl]-2-methylbenzoic acid
SMILESCOCCCN(C)S(=O)(=O)c1cc(Br)c(C)c(C(=O)O)c1
InChIInChI=1S/C13H18BrNO5S/c1-9-11(13(16)17)7-10(8-12(9)14)21(18,19)15(2)5-4-6-20-3/h7-8H,4-6H2,1-3H3,(H,16,17)
InChIKeyRULZBIKZRVAISN-UHFFFAOYSA-N
MW380.26 g/mol
LogP2.11
Rot. Bonds7

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

3-bromo-5-[3-methoxypropyl(methyl)sulfamoyl]-2-methylbenzoic acid (PubChem CID 79576127) has the molecular formula C13H18BrNO5S and a molecular weight of 380.26 g/mol. Its IUPAC name is 3-bromo-5-[3-methoxypropyl(methyl)sulfamoyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-bromo-5-[3-methoxypropyl(methyl)sulfamoyl]-2-methylbenzoic acid
PubChem CID79576127
Molecular FormulaC13H18BrNO5S
Molecular Weight380.26 g/mol
Exact Mass379.01
IUPAC Name3-bromo-5-[3-methoxypropyl(methyl)sulfamoyl]-2-methylbenzoic acid
SMILESCOCCCN(C)S(=O)(=O)c1cc(Br)c(C)c(C(=O)O)c1
InChIInChI=1S/C13H18BrNO5S/c1-9-11(13(16)17)7-10(8-12(9)14)21(18,19)15(2)5-4-6-20-3/h7-8H,4-6H2,1-3H3,(H,16,17)
InChIKeyRULZBIKZRVAISN-UHFFFAOYSA-N
XLogP2.11
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.26
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-bromo-5-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-2-methylbenzoic acid
CID 79575901
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-bromo-5-[ethyl(propyl)sulfamoyl]-2-methylbenzoic acid
CID 79567475
4-amino-2-[3-methoxypropyl(methyl)sulfamoyl]benzoic acid
CID 102931220
2-[3-methoxypropyl(methyl)sulfamoyl]benzoic acid
CID 55140299
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-fluoro-5-[3-methoxypropyl(methyl)sulfamoyl]-4-methylbenzoic acid
CID 63008006
5-bromo-4-[3-methoxypropyl(methyl)sulfamoyl]thiophene-2-carboxylic acid
CID 55140491
2-bromo-5-[methyl(propyl)sulfamoyl]benzoic acid
CID 43271131
2-bromo-5-[methyl(pent-4-enyl)sulfamoyl]benzoic acid
CID 104654962

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[3-methoxypropyl(methyl)sulfamoyl]-2-methylbenzoic acid?
The IUPAC name of 3-bromo-5-[3-methoxypropyl(methyl)sulfamoyl]-2-methylbenzoic acid (CID 79576127) is 3-bromo-5-[3-methoxypropyl(methyl)sulfamoyl]-2-methylbenzoic acid.
What is the SMILES notation for 3-bromo-5-[3-methoxypropyl(methyl)sulfamoyl]-2-methylbenzoic acid?
The canonical SMILES for 3-bromo-5-[3-methoxypropyl(methyl)sulfamoyl]-2-methylbenzoic acid is COCCCN(C)S(=O)(=O)c1cc(Br)c(C)c(C(=O)O)c1.
What is the InChIKey of 3-bromo-5-[3-methoxypropyl(methyl)sulfamoyl]-2-methylbenzoic acid?
The InChIKey is RULZBIKZRVAISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO5S/c1-9-11(13(16)17)7-10(8-12(9)14)21(18,19)15(2)5-4-6-20-3/h7-8H,4-6H2,1-3H3,(H,16,17).
What are the key properties of 3-bromo-5-[3-methoxypropyl(methyl)sulfamoyl]-2-methylbenzoic acid?
3-bromo-5-[3-methoxypropyl(methyl)sulfamoyl]-2-methylbenzoic acid has a molecular weight of 380.26 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[3-methoxypropyl(methyl)sulfamoyl]-2-methylbenzoic acid is sourced from PubChem (CID 79576127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).