5-chloro-3-[ethyl(prop-2-ynyl)sulfamoyl]-2-methylbenzoic acid

C13H14ClNO4S — CID 82891296

IUPAC5-chloro-3-[ethyl(prop-2-ynyl)sulfamoyl]-2-methylbenzoic acid
SMILESC#CCN(CC)S(=O)(=O)c1cc(Cl)cc(C(=O)O)c1C
InChIInChI=1S/C13H14ClNO4S/c1-4-6-15(5-2)20(18,19)12-8-10(14)7-11(9(12)3)13(16)17/h1,7-8H,5-6H2,2-3H3,(H,16,17)
InChIKeyLZFKVNUPGGURSO-UHFFFAOYSA-N
MW315.78 g/mol
LogP1.99
Rot. Bonds5

About 5-chloro-3-[ethyl(prop-2-ynyl)sulfamoyl]-2-methylbenzoic acid

5-chloro-3-[ethyl(prop-2-ynyl)sulfamoyl]-2-methylbenzoic acid (PubChem CID 82891296) has the molecular formula C13H14ClNO4S and a molecular weight of 315.78 g/mol. Its IUPAC name is 5-chloro-3-[ethyl(prop-2-ynyl)sulfamoyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-chloro-3-[ethyl(prop-2-ynyl)sulfamoyl]-2-methylbenzoic acid
PubChem CID82891296
Molecular FormulaC13H14ClNO4S
Molecular Weight315.78 g/mol
Exact Mass315.03
IUPAC Name5-chloro-3-[ethyl(prop-2-ynyl)sulfamoyl]-2-methylbenzoic acid
SMILESC#CCN(CC)S(=O)(=O)c1cc(Cl)cc(C(=O)O)c1C
InChIInChI=1S/C13H14ClNO4S/c1-4-6-15(5-2)20(18,19)12-8-10(14)7-11(9(12)3)13(16)17/h1,7-8H,5-6H2,2-3H3,(H,16,17)
InChIKeyLZFKVNUPGGURSO-UHFFFAOYSA-N
XLogP1.99
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.78
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-chloro-3-[ethyl(prop-2-ynyl)sulfamoyl]-2-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[bis(cyanomethyl)sulfamoyl]-5-chloro-2-methylbenzoic acid
CID 82874481
2,4-dichloro-5-[ethyl(prop-2-ynyl)sulfamoyl]benzoic acid
CID 78970275
5-chloro-2-methyl-3-(prop-2-ynylsulfamoyl)benzoic acid
CID 82883031
2-chloro-4-[ethyl(prop-2-ynyl)sulfamoyl]benzoic acid
CID 107090209
2,5-dichloro-N-ethyl-N-prop-2-ynylbenzenesulfonamide
CID 78970204
3-[butyl(methyl)sulfamoyl]-5-chloro-2-methylbenzoic acid
CID 82883566
3-amino-5-chloro-N-ethyl-2-fluoro-N-prop-2-ynylbenzenesulfonamide
CID 103051884
5-chloro-2-methyl-3-[propan-2-yl(propyl)sulfamoyl]benzoic acid
CID 82875153
5-chloro-3-[ethyl(propyl)sulfamoyl]-2-fluorobenzoic acid
CID 43268489
5-chloro-3-[cyclopropyl(propyl)sulfamoyl]-2-methylbenzoic acid
CID 82875154
2,5-dichloro-3-[2-cyanoethyl(ethyl)sulfamoyl]benzoic acid
CID 60950771
2,4-dimethyl-5-[propyl(prop-2-ynyl)sulfamoyl]benzoic acid
CID 78969933

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[ethyl(prop-2-ynyl)sulfamoyl]-2-methylbenzoic acid?
The IUPAC name of 5-chloro-3-[ethyl(prop-2-ynyl)sulfamoyl]-2-methylbenzoic acid (CID 82891296) is 5-chloro-3-[ethyl(prop-2-ynyl)sulfamoyl]-2-methylbenzoic acid.
What is the SMILES notation for 5-chloro-3-[ethyl(prop-2-ynyl)sulfamoyl]-2-methylbenzoic acid?
The canonical SMILES for 5-chloro-3-[ethyl(prop-2-ynyl)sulfamoyl]-2-methylbenzoic acid is C#CCN(CC)S(=O)(=O)c1cc(Cl)cc(C(=O)O)c1C.
What is the InChIKey of 5-chloro-3-[ethyl(prop-2-ynyl)sulfamoyl]-2-methylbenzoic acid?
The InChIKey is LZFKVNUPGGURSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO4S/c1-4-6-15(5-2)20(18,19)12-8-10(14)7-11(9(12)3)13(16)17/h1,7-8H,5-6H2,2-3H3,(H,16,17).
What are the key properties of 5-chloro-3-[ethyl(prop-2-ynyl)sulfamoyl]-2-methylbenzoic acid?
5-chloro-3-[ethyl(prop-2-ynyl)sulfamoyl]-2-methylbenzoic acid has a molecular weight of 315.78 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[ethyl(prop-2-ynyl)sulfamoyl]-2-methylbenzoic acid is sourced from PubChem (CID 82891296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).