2,4-dichloro-5-[ethyl(prop-2-ynyl)sulfamoyl]benzoic acid

C12H11Cl2NO4S — CID 78970275

IUPAC2,4-dichloro-5-[ethyl(prop-2-ynyl)sulfamoyl]benzoic acid
SMILESC#CCN(CC)S(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl
InChIInChI=1S/C12H11Cl2NO4S/c1-3-5-15(4-2)20(18,19)11-6-8(12(16)17)9(13)7-10(11)14/h1,6-7H,4-5H2,2H3,(H,16,17)
InChIKeyKRKVFWAYHHVIOK-UHFFFAOYSA-N
MW336.20 g/mol
LogP2.34
Rot. Bonds5

About 2,4-dichloro-5-[ethyl(prop-2-ynyl)sulfamoyl]benzoic acid

2,4-dichloro-5-[ethyl(prop-2-ynyl)sulfamoyl]benzoic acid (PubChem CID 78970275) has the molecular formula C12H11Cl2NO4S and a molecular weight of 336.20 g/mol. Its IUPAC name is 2,4-dichloro-5-[ethyl(prop-2-ynyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2,4-dichloro-5-[ethyl(prop-2-ynyl)sulfamoyl]benzoic acid
PubChem CID78970275
Molecular FormulaC12H11Cl2NO4S
Molecular Weight336.20 g/mol
Exact Mass334.98
IUPAC Name2,4-dichloro-5-[ethyl(prop-2-ynyl)sulfamoyl]benzoic acid
SMILESC#CCN(CC)S(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl
InChIInChI=1S/C12H11Cl2NO4S/c1-3-5-15(4-2)20(18,19)11-6-8(12(16)17)9(13)7-10(11)14/h1,6-7H,4-5H2,2H3,(H,16,17)
InChIKeyKRKVFWAYHHVIOK-UHFFFAOYSA-N
XLogP2.34
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.20
LogP ≤ 52.34
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-chloro-4-[ethyl(prop-2-ynyl)sulfamoyl]benzoic acid
CID 107090209
5-chloro-3-[ethyl(prop-2-ynyl)sulfamoyl]-2-methylbenzoic acid
CID 82891296
2,5-dichloro-N-ethyl-N-prop-2-ynylbenzenesulfonamide
CID 78970204
4-chloro-2-(diethylamino)-5-(diethylsulfamoyl)benzoic acid
CID 50739456
4-chloro-5-(diethylsulfamoyl)-2-piperidin-1-ylbenzoic acid
CID 4166566
2,4-dimethyl-5-[propyl(prop-2-ynyl)sulfamoyl]benzoic acid
CID 78969933
2,4-dichloro-5-(diethylsulfamoyl)-N-(2-methylbutan-2-yl)benzamide
CID 4776215
2,4-dichloro-5-[methyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 43215462
3-amino-4-bromo-5-chloro-N-ethyl-2-fluoro-N-prop-2-ynylbenzenesulfonamide
CID 103077609
4-chloro-3-(diethylsulfamoyl)benzoic acid
CID 767898
2,4-dichloro-5-(hex-1-yn-3-ylsulfamoyl)benzoic acid
CID 106224222
3-amino-5-chloro-N-ethyl-2-fluoro-N-prop-2-ynylbenzenesulfonamide
CID 103051884

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5-[ethyl(prop-2-ynyl)sulfamoyl]benzoic acid?
The IUPAC name of 2,4-dichloro-5-[ethyl(prop-2-ynyl)sulfamoyl]benzoic acid (CID 78970275) is 2,4-dichloro-5-[ethyl(prop-2-ynyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 2,4-dichloro-5-[ethyl(prop-2-ynyl)sulfamoyl]benzoic acid?
The canonical SMILES for 2,4-dichloro-5-[ethyl(prop-2-ynyl)sulfamoyl]benzoic acid is C#CCN(CC)S(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-5-[ethyl(prop-2-ynyl)sulfamoyl]benzoic acid?
The InChIKey is KRKVFWAYHHVIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2NO4S/c1-3-5-15(4-2)20(18,19)11-6-8(12(16)17)9(13)7-10(11)14/h1,6-7H,4-5H2,2H3,(H,16,17).
What are the key properties of 2,4-dichloro-5-[ethyl(prop-2-ynyl)sulfamoyl]benzoic acid?
2,4-dichloro-5-[ethyl(prop-2-ynyl)sulfamoyl]benzoic acid has a molecular weight of 336.20 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-5-[ethyl(prop-2-ynyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 78970275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).