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

C13H16ClNO4S — CID 104654967

IUPAC2-chloro-4-[methyl(pent-4-enyl)sulfamoyl]benzoic acid
SMILESC=CCCCN(C)S(=O)(=O)c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C13H16ClNO4S/c1-3-4-5-8-15(2)20(18,19)10-6-7-11(13(16)17)12(14)9-10/h3,6-7,9H,1,4-5,8H2,2H3,(H,16,17)
InChIKeyQSBQDCHHXZXVOL-UHFFFAOYSA-N
MW317.79 g/mol
LogP2.62
Rot. Bonds7

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

2-chloro-4-[methyl(pent-4-enyl)sulfamoyl]benzoic acid (PubChem CID 104654967) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is 2-chloro-4-[methyl(pent-4-enyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[methyl(pent-4-enyl)sulfamoyl]benzoic acid
PubChem CID104654967
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC Name2-chloro-4-[methyl(pent-4-enyl)sulfamoyl]benzoic acid
SMILESC=CCCCN(C)S(=O)(=O)c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C13H16ClNO4S/c1-3-4-5-8-15(2)20(18,19)10-6-7-11(13(16)17)12(14)9-10/h3,6-7,9H,1,4-5,8H2,2H3,(H,16,17)
InChIKeyQSBQDCHHXZXVOL-UHFFFAOYSA-N
XLogP2.62
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 52.62
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
2-chloro-4-[methyl-[3-(methylamino)propyl]sulfamoyl]benzoic acid
CID 107090182
N-[2-chloro-4-[methyl(pent-4-enyl)sulfamoyl]phenyl]acetamide
CID 71980428
2-chloro-3-fluoro-5-[methyl(pent-4-enyl)sulfamoyl]benzoic acid
CID 104654996
2-chloro-4-[2,2-dimethylpropyl(methyl)sulfamoyl]benzoic acid
CID 107090039
2-chloro-4-[[2-(ethylamino)-2-oxoethyl]-methylsulfamoyl]benzoic acid
CID 107089967
4-bromo-3-[methyl(pent-4-enyl)sulfamoyl]benzoic acid
CID 104654987
2-chloro-5-[methyl(3-methylbutyl)sulfamoyl]benzoic acid
CID 60951203
2-chloro-4-[2-ethoxyethyl(ethyl)sulfamoyl]benzoic acid
CID 107090087
2-chloro-4-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzoic acid
CID 104654355
5-[methyl(pent-4-enyl)sulfamoyl]thiophene-3-carboxylic acid
CID 113437786
2-chloro-N-methyl-4-nitro-N-pent-4-enylbenzamide
CID 115640319

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[methyl(pent-4-enyl)sulfamoyl]benzoic acid?
The IUPAC name of 2-chloro-4-[methyl(pent-4-enyl)sulfamoyl]benzoic acid (CID 104654967) is 2-chloro-4-[methyl(pent-4-enyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[methyl(pent-4-enyl)sulfamoyl]benzoic acid?
The canonical SMILES for 2-chloro-4-[methyl(pent-4-enyl)sulfamoyl]benzoic acid is C=CCCCN(C)S(=O)(=O)c1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[methyl(pent-4-enyl)sulfamoyl]benzoic acid?
The InChIKey is QSBQDCHHXZXVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4S/c1-3-4-5-8-15(2)20(18,19)10-6-7-11(13(16)17)12(14)9-10/h3,6-7,9H,1,4-5,8H2,2H3,(H,16,17).
What are the key properties of 2-chloro-4-[methyl(pent-4-enyl)sulfamoyl]benzoic acid?
2-chloro-4-[methyl(pent-4-enyl)sulfamoyl]benzoic acid has a molecular weight of 317.79 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[methyl(pent-4-enyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 104654967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).