2-ethoxy-5-(prop-2-ynylsulfamoyl)benzoic acid

C12H13NO5S — CID 43327819

IUPAC2-ethoxy-5-(prop-2-ynylsulfamoyl)benzoic acid
SMILESC#CCNS(=O)(=O)c1ccc(OCC)c(C(=O)O)c1
InChIInChI=1S/C12H13NO5S/c1-3-7-13-19(16,17)9-5-6-11(18-4-2)10(8-9)12(14)15/h1,5-6,8,13H,4,7H2,2H3,(H,14,15)
InChIKeyJLHFZQOIVQWXQL-UHFFFAOYSA-N
MW283.30 g/mol
LogP0.69
Rot. Bonds6

About 2-ethoxy-5-(prop-2-ynylsulfamoyl)benzoic acid

2-ethoxy-5-(prop-2-ynylsulfamoyl)benzoic acid (PubChem CID 43327819) has the molecular formula C12H13NO5S and a molecular weight of 283.30 g/mol. Its IUPAC name is 2-ethoxy-5-(prop-2-ynylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2-ethoxy-5-(prop-2-ynylsulfamoyl)benzoic acid
PubChem CID43327819
Molecular FormulaC12H13NO5S
Molecular Weight283.30 g/mol
Exact Mass283.05
IUPAC Name2-ethoxy-5-(prop-2-ynylsulfamoyl)benzoic acid
SMILESC#CCNS(=O)(=O)c1ccc(OCC)c(C(=O)O)c1
InChIInChI=1S/C12H13NO5S/c1-3-7-13-19(16,17)9-5-6-11(18-4-2)10(8-9)12(14)15/h1,5-6,8,13H,4,7H2,2H3,(H,14,15)
InChIKeyJLHFZQOIVQWXQL-UHFFFAOYSA-N
XLogP0.69
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-5-(prop-2-ynylsulfamoyl)benzoic acid
CID 43323987
2-ethoxy-5-(pentylsulfamoyl)benzoic acid
CID 43327811
2-ethoxy-5-[(2-methylcyclopropyl)methylsulfamoyl]benzoic acid
CID 104654511
5-(cyanomethylsulfamoyl)-2-propoxybenzoic acid
CID 61209613
5-(1,3-dihydroxypropan-2-ylsulfamoyl)-2-ethoxybenzoic acid
CID 65314855
2-ethoxy-5-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 56808508
2-ethoxy-5-[(2-methylpyrimidin-5-yl)sulfamoyl]benzoic acid
CID 154746500
4-[[(4-ethoxy-3-methoxybenzoyl)amino]carbamoyl]-N-prop-2-ynylbenzenesulfonamide
CID 33316587
5-(but-3-yn-2-ylsulfamoyl)-2-propoxybenzoic acid
CID 114414864
2-ethoxy-5-(2-methylpropylsulfamoyl)benzamide
CID 171134247
5-[(2-ethoxy-2-oxoethyl)sulfamoyl]-2-methoxybenzoic acid
CID 60812376
5-[(2-amino-2-oxoethyl)-methylsulfamoyl]-2-ethoxybenzoic acid
CID 43374050

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-5-(prop-2-ynylsulfamoyl)benzoic acid?
The IUPAC name of 2-ethoxy-5-(prop-2-ynylsulfamoyl)benzoic acid (CID 43327819) is 2-ethoxy-5-(prop-2-ynylsulfamoyl)benzoic acid.
What is the SMILES notation for 2-ethoxy-5-(prop-2-ynylsulfamoyl)benzoic acid?
The canonical SMILES for 2-ethoxy-5-(prop-2-ynylsulfamoyl)benzoic acid is C#CCNS(=O)(=O)c1ccc(OCC)c(C(=O)O)c1.
What is the InChIKey of 2-ethoxy-5-(prop-2-ynylsulfamoyl)benzoic acid?
The InChIKey is JLHFZQOIVQWXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5S/c1-3-7-13-19(16,17)9-5-6-11(18-4-2)10(8-9)12(14)15/h1,5-6,8,13H,4,7H2,2H3,(H,14,15).
What are the key properties of 2-ethoxy-5-(prop-2-ynylsulfamoyl)benzoic acid?
2-ethoxy-5-(prop-2-ynylsulfamoyl)benzoic acid has a molecular weight of 283.30 g/mol, XLogP of 0.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-5-(prop-2-ynylsulfamoyl)benzoic acid is sourced from PubChem (CID 43327819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).