4-bromo-3-[methyl(pent-4-enyl)sulfamoyl]benzoic acid

C13H16BrNO4S — CID 104654987

IUPAC4-bromo-3-[methyl(pent-4-enyl)sulfamoyl]benzoic acid
SMILESC=CCCCN(C)S(=O)(=O)c1cc(C(=O)O)ccc1Br
InChIInChI=1S/C13H16BrNO4S/c1-3-4-5-8-15(2)20(18,19)12-9-10(13(16)17)6-7-11(12)14/h3,6-7,9H,1,4-5,8H2,2H3,(H,16,17)
InChIKeyBLCPCAQWAFBZFZ-UHFFFAOYSA-N
MW362.25 g/mol
LogP2.73
Rot. Bonds7

About 4-bromo-3-[methyl(pent-4-enyl)sulfamoyl]benzoic acid

4-bromo-3-[methyl(pent-4-enyl)sulfamoyl]benzoic acid (PubChem CID 104654987) has the molecular formula C13H16BrNO4S and a molecular weight of 362.25 g/mol. Its IUPAC name is 4-bromo-3-[methyl(pent-4-enyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-bromo-3-[methyl(pent-4-enyl)sulfamoyl]benzoic acid
PubChem CID104654987
Molecular FormulaC13H16BrNO4S
Molecular Weight362.25 g/mol
Exact Mass361.00
IUPAC Name4-bromo-3-[methyl(pent-4-enyl)sulfamoyl]benzoic acid
SMILESC=CCCCN(C)S(=O)(=O)c1cc(C(=O)O)ccc1Br
InChIInChI=1S/C13H16BrNO4S/c1-3-4-5-8-15(2)20(18,19)12-9-10(13(16)17)6-7-11(12)14/h3,6-7,9H,1,4-5,8H2,2H3,(H,16,17)
InChIKeyBLCPCAQWAFBZFZ-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-bromo-5-[methyl(pent-4-enyl)sulfamoyl]benzoic acid
CID 104654962
5-[methyl(pent-4-enyl)sulfamoyl]thiophene-3-carboxylic acid
CID 113437786
2-chloro-4-[methyl(pent-4-enyl)sulfamoyl]benzoic acid
CID 104654967
4-bromo-3-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfonylbenzoic acid
CID 43323864
2-fluoro-N-methyl-N-pent-4-enylbenzenesulfonamide
CID 115640458
2,5-dibromo-N-butyl-N-methylbenzenesulfonamide
CID 43845506
methyl 4-amino-2-[methyl(pent-4-enyl)sulfamoyl]benzoate
CID 102931695
N-(3-aminopropyl)-2,5-dibromo-N-methylbenzenesulfonamide
CID 113285756
4-bromo-3-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]benzoic acid
CID 79378929
4-bromo-3-[methyl(pyridin-4-yl)sulfamoyl]benzoic acid
CID 106934697
4-chloro-3-[methyl(propyl)sulfamoyl]benzoic acid
CID 43271122
3-[2-(dimethylamino)ethyl-methylsulfamoyl]-4-ethylbenzoic acid
CID 63694476

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[methyl(pent-4-enyl)sulfamoyl]benzoic acid?
The IUPAC name of 4-bromo-3-[methyl(pent-4-enyl)sulfamoyl]benzoic acid (CID 104654987) is 4-bromo-3-[methyl(pent-4-enyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-bromo-3-[methyl(pent-4-enyl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-bromo-3-[methyl(pent-4-enyl)sulfamoyl]benzoic acid is C=CCCCN(C)S(=O)(=O)c1cc(C(=O)O)ccc1Br.
What is the InChIKey of 4-bromo-3-[methyl(pent-4-enyl)sulfamoyl]benzoic acid?
The InChIKey is BLCPCAQWAFBZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4S/c1-3-4-5-8-15(2)20(18,19)12-9-10(13(16)17)6-7-11(12)14/h3,6-7,9H,1,4-5,8H2,2H3,(H,16,17).
What are the key properties of 4-bromo-3-[methyl(pent-4-enyl)sulfamoyl]benzoic acid?
4-bromo-3-[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 4-bromo-3-[methyl(pent-4-enyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 104654987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).