4-ethyl-3-[propyl(prop-2-ynyl)sulfamoyl]benzoic acid

C15H19NO4S — CID 78969934

IUPAC4-ethyl-3-[propyl(prop-2-ynyl)sulfamoyl]benzoic acid
SMILESC#CCN(CCC)S(=O)(=O)c1cc(C(=O)O)ccc1CC
InChIInChI=1S/C15H19NO4S/c1-4-9-16(10-5-2)21(19,20)14-11-13(15(17)18)8-7-12(14)6-3/h1,7-8,11H,5-6,9-10H2,2-3H3,(H,17,18)
InChIKeyIYKQRHRAMVSSGC-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.98
Rot. Bonds7

About 4-ethyl-3-[propyl(prop-2-ynyl)sulfamoyl]benzoic acid

4-ethyl-3-[propyl(prop-2-ynyl)sulfamoyl]benzoic acid (PubChem CID 78969934) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is 4-ethyl-3-[propyl(prop-2-ynyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-ethyl-3-[propyl(prop-2-ynyl)sulfamoyl]benzoic acid
PubChem CID78969934
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name4-ethyl-3-[propyl(prop-2-ynyl)sulfamoyl]benzoic acid
SMILESC#CCN(CCC)S(=O)(=O)c1cc(C(=O)O)ccc1CC
InChIInChI=1S/C15H19NO4S/c1-4-9-16(10-5-2)21(19,20)14-11-13(15(17)18)8-7-12(14)6-3/h1,7-8,11H,5-6,9-10H2,2-3H3,(H,17,18)
InChIKeyIYKQRHRAMVSSGC-UHFFFAOYSA-N
XLogP1.98
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.98
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-dimethyl-5-[propyl(prop-2-ynyl)sulfamoyl]benzoic acid
CID 78969933
3-[2-(dimethylamino)ethyl-methylsulfamoyl]-4-ethylbenzoic acid
CID 63694476
4-ethyl-3-[methyl(2-methylbutan-2-yl)sulfamoyl]benzoic acid
CID 63981719
4-ethyl-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid
CID 115985490
4-ethyl-3-methylsulfonylbenzoic acid
CID 22597779
4-(dipropylsulfamoyl)-3-(trifluoromethyl)benzoic acid
CID 154156894
3-[(2-amino-2-oxoethyl)-methylsulfamoyl]-4-ethylbenzoic acid
CID 43374042
3-[1-cyanopropan-2-yl(methyl)sulfamoyl]-4-ethylbenzoic acid
CID 63223353
4-ethyl-3-(methylsulfamoyl)benzoic acid
CID 43311481
4-chloro-3-[methyl(propyl)sulfamoyl]benzoic acid
CID 43271122
3-[(E)-but-2-enyl]sulfonyl-4-ethylbenzoic acid
CID 43312415
4-[(2-amino-2-oxoethyl)-propylsulfamoyl]-3-bromobenzoic acid
CID 136544396

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[propyl(prop-2-ynyl)sulfamoyl]benzoic acid?
The IUPAC name of 4-ethyl-3-[propyl(prop-2-ynyl)sulfamoyl]benzoic acid (CID 78969934) is 4-ethyl-3-[propyl(prop-2-ynyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-ethyl-3-[propyl(prop-2-ynyl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-ethyl-3-[propyl(prop-2-ynyl)sulfamoyl]benzoic acid is C#CCN(CCC)S(=O)(=O)c1cc(C(=O)O)ccc1CC.
What is the InChIKey of 4-ethyl-3-[propyl(prop-2-ynyl)sulfamoyl]benzoic acid?
The InChIKey is IYKQRHRAMVSSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-4-9-16(10-5-2)21(19,20)14-11-13(15(17)18)8-7-12(14)6-3/h1,7-8,11H,5-6,9-10H2,2-3H3,(H,17,18).
What are the key properties of 4-ethyl-3-[propyl(prop-2-ynyl)sulfamoyl]benzoic acid?
4-ethyl-3-[propyl(prop-2-ynyl)sulfamoyl]benzoic acid has a molecular weight of 309.39 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[propyl(prop-2-ynyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 78969934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).