2-bromo-5-[methyl(pent-4-enyl)sulfamoyl]benzoic acid

C13H16BrNO4S — CID 104654962

IUPAC2-bromo-5-[methyl(pent-4-enyl)sulfamoyl]benzoic acid
SMILESC=CCCCN(C)S(=O)(=O)c1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C13H16BrNO4S/c1-3-4-5-8-15(2)20(18,19)10-6-7-12(14)11(9-10)13(16)17/h3,6-7,9H,1,4-5,8H2,2H3,(H,16,17)
InChIKeyGNJUMLJNCVGKOV-UHFFFAOYSA-N
MW362.25 g/mol
LogP2.73
Rot. Bonds7

About 2-bromo-5-[methyl(pent-4-enyl)sulfamoyl]benzoic acid

2-bromo-5-[methyl(pent-4-enyl)sulfamoyl]benzoic acid (PubChem CID 104654962) has the molecular formula C13H16BrNO4S and a molecular weight of 362.25 g/mol. Its IUPAC name is 2-bromo-5-[methyl(pent-4-enyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-bromo-5-[methyl(pent-4-enyl)sulfamoyl]benzoic acid
PubChem CID104654962
Molecular FormulaC13H16BrNO4S
Molecular Weight362.25 g/mol
Exact Mass361.00
IUPAC Name2-bromo-5-[methyl(pent-4-enyl)sulfamoyl]benzoic acid
SMILESC=CCCCN(C)S(=O)(=O)c1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C13H16BrNO4S/c1-3-4-5-8-15(2)20(18,19)10-6-7-12(14)11(9-10)13(16)17/h3,6-7,9H,1,4-5,8H2,2H3,(H,16,17)
InChIKeyGNJUMLJNCVGKOV-UHFFFAOYSA-N
XLogP2.73
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-[methyl(pent-4-enyl)sulfamoyl]benzoic acid
CID 104654967
2-bromo-5-[methyl(propyl)sulfamoyl]benzoic acid
CID 43271131
4-bromo-3-[methyl(pent-4-enyl)sulfamoyl]benzoic acid
CID 104654987
2-chloro-3-fluoro-5-[methyl(pent-4-enyl)sulfamoyl]benzoic acid
CID 104654996
2-bromo-5-[methyl(2-methylpropyl)sulfamoyl]benzoic acid
CID 43271847
2-bromo-5-(dibutylsulfamoyl)benzoic acid
CID 20505984
N-[2-chloro-4-[methyl(pent-4-enyl)sulfamoyl]phenyl]acetamide
CID 71980428
2-bromo-5-(dipropylsulfamoyl)benzoic acid
CID 43216890
2-bromo-5-[methyl(pentan-3-yl)sulfamoyl]benzoic acid
CID 43429131
5-[3-(dimethylamino)propyl-methylsulfamoyl]-2-fluorobenzoic acid
CID 63693254
5-[methyl(pent-4-enyl)sulfamoyl]thiophene-3-carboxylic acid
CID 113437786
2-bromo-N,5-dimethyl-N-pent-4-enylbenzamide
CID 115702280

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[methyl(pent-4-enyl)sulfamoyl]benzoic acid?
The IUPAC name of 2-bromo-5-[methyl(pent-4-enyl)sulfamoyl]benzoic acid (CID 104654962) is 2-bromo-5-[methyl(pent-4-enyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 2-bromo-5-[methyl(pent-4-enyl)sulfamoyl]benzoic acid?
The canonical SMILES for 2-bromo-5-[methyl(pent-4-enyl)sulfamoyl]benzoic acid is C=CCCCN(C)S(=O)(=O)c1ccc(Br)c(C(=O)O)c1.
What is the InChIKey of 2-bromo-5-[methyl(pent-4-enyl)sulfamoyl]benzoic acid?
The InChIKey is GNJUMLJNCVGKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4S/c1-3-4-5-8-15(2)20(18,19)10-6-7-12(14)11(9-10)13(16)17/h3,6-7,9H,1,4-5,8H2,2H3,(H,16,17).
What are the key properties of 2-bromo-5-[methyl(pent-4-enyl)sulfamoyl]benzoic acid?
2-bromo-5-[methyl(pent-4-enyl)sulfamoyl]benzoic acid has a molecular weight of 362.25 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[methyl(pent-4-enyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 104654962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).