2-chloro-4-[ethyl(prop-2-ynyl)sulfamoyl]benzoic acid

C12H12ClNO4S — CID 107090209

IUPAC2-chloro-4-[ethyl(prop-2-ynyl)sulfamoyl]benzoic acid
SMILESC#CCN(CC)S(=O)(=O)c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C12H12ClNO4S/c1-3-7-14(4-2)19(17,18)9-5-6-10(12(15)16)11(13)8-9/h1,5-6,8H,4,7H2,2H3,(H,15,16)
InChIKeyHMUWBAGBYMHUDL-UHFFFAOYSA-N
MW301.75 g/mol
LogP1.68
Rot. Bonds5

About 2-chloro-4-[ethyl(prop-2-ynyl)sulfamoyl]benzoic acid

2-chloro-4-[ethyl(prop-2-ynyl)sulfamoyl]benzoic acid (PubChem CID 107090209) has the molecular formula C12H12ClNO4S and a molecular weight of 301.75 g/mol. Its IUPAC name is 2-chloro-4-[ethyl(prop-2-ynyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[ethyl(prop-2-ynyl)sulfamoyl]benzoic acid
PubChem CID107090209
Molecular FormulaC12H12ClNO4S
Molecular Weight301.75 g/mol
Exact Mass301.02
IUPAC Name2-chloro-4-[ethyl(prop-2-ynyl)sulfamoyl]benzoic acid
SMILESC#CCN(CC)S(=O)(=O)c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C12H12ClNO4S/c1-3-7-14(4-2)19(17,18)9-5-6-10(12(15)16)11(13)8-9/h1,5-6,8H,4,7H2,2H3,(H,15,16)
InChIKeyHMUWBAGBYMHUDL-UHFFFAOYSA-N
XLogP1.68
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichloro-5-[ethyl(prop-2-ynyl)sulfamoyl]benzoic acid
CID 78970275
2-chloro-4-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzoic acid
CID 104654355
3-chloro-4-cyano-N-ethyl-N-prop-2-ynylbenzenesulfonamide
CID 112686413
2-chloro-4-[2-ethoxyethyl(ethyl)sulfamoyl]benzoic acid
CID 107090087
5-chloro-3-[ethyl(prop-2-ynyl)sulfamoyl]-2-methylbenzoic acid
CID 82891296
4-(diethylsulfamoyl)-2-hydroxybenzoic acid
CID 23009711
3-acetyl-N-ethyl-N-prop-2-ynylbenzenesulfonamide
CID 78970274
2-chloro-5-[2,2-dichloroethyl(ethyl)sulfamoyl]benzoic acid
CID 70536672
2-chloro-5-(diethylsulfamoyl)benzoate
CID 4206054
2-chloro-4-[2,2-dimethylpropyl(methyl)sulfamoyl]benzoic acid
CID 107090039
2,5-dichloro-N-ethyl-N-prop-2-ynylbenzenesulfonamide
CID 78970204
2-chloro-4-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid
CID 107090478

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[ethyl(prop-2-ynyl)sulfamoyl]benzoic acid?
The IUPAC name of 2-chloro-4-[ethyl(prop-2-ynyl)sulfamoyl]benzoic acid (CID 107090209) is 2-chloro-4-[ethyl(prop-2-ynyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[ethyl(prop-2-ynyl)sulfamoyl]benzoic acid?
The canonical SMILES for 2-chloro-4-[ethyl(prop-2-ynyl)sulfamoyl]benzoic acid is C#CCN(CC)S(=O)(=O)c1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[ethyl(prop-2-ynyl)sulfamoyl]benzoic acid?
The InChIKey is HMUWBAGBYMHUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO4S/c1-3-7-14(4-2)19(17,18)9-5-6-10(12(15)16)11(13)8-9/h1,5-6,8H,4,7H2,2H3,(H,15,16).
What are the key properties of 2-chloro-4-[ethyl(prop-2-ynyl)sulfamoyl]benzoic acid?
2-chloro-4-[ethyl(prop-2-ynyl)sulfamoyl]benzoic acid has a molecular weight of 301.75 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[ethyl(prop-2-ynyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 107090209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).