5-(but-3-enylsulfamoyl)-2-ethylbenzoic acid

C13H17NO4S — CID 113465369

IUPAC5-(but-3-enylsulfamoyl)-2-ethylbenzoic acid
SMILESC=CCCNS(=O)(=O)c1ccc(CC)c(C(=O)O)c1
InChIInChI=1S/C13H17NO4S/c1-3-5-8-14-19(17,18)11-7-6-10(4-2)12(9-11)13(15)16/h3,6-7,9,14H,1,4-5,8H2,2H3,(H,15,16)
InChIKeyRFGWVSDGOVVQQN-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.80
Rot. Bonds7

About 5-(but-3-enylsulfamoyl)-2-ethylbenzoic acid

5-(but-3-enylsulfamoyl)-2-ethylbenzoic acid (PubChem CID 113465369) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 5-(but-3-enylsulfamoyl)-2-ethylbenzoic acid.

Molecular Properties

Compound Name5-(but-3-enylsulfamoyl)-2-ethylbenzoic acid
PubChem CID113465369
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name5-(but-3-enylsulfamoyl)-2-ethylbenzoic acid
SMILESC=CCCNS(=O)(=O)c1ccc(CC)c(C(=O)O)c1
InChIInChI=1S/C13H17NO4S/c1-3-5-8-14-19(17,18)11-7-6-10(4-2)12(9-11)13(15)16/h3,6-7,9,14H,1,4-5,8H2,2H3,(H,15,16)
InChIKeyRFGWVSDGOVVQQN-UHFFFAOYSA-N
XLogP1.80
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chlorosulfonyl-2-ethylbenzoic acid
CID 55280877
3-(but-3-enylsulfamoyl)-2-methylbenzoic acid
CID 113465362
2-ethyl-5-[(4-methylthiadiazol-5-yl)methylsulfamoyl]benzoic acid
CID 146128626
5-(decylsulfamoyl)-2-methylbenzoic acid
CID 100820311
4-ethylbenzene-1,3-dicarboxylic acid;methanesulfonic acid
CID 174381547
2-iodo-5-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid
CID 106426755
2-ethyl-5-(morpholin-4-ylsulfamoyl)benzoic acid
CID 83004105
2-chloro-5-[2-(methanesulfonamido)ethylsulfamoyl]benzoic acid
CID 43420743
5-[3-(ethylamino)propylsulfamoyl]-2-methylbenzoic acid
CID 61403539
2-bromo-5-(3-methylbutylsulfamoyl)benzoic acid
CID 43216892
2-chloro-5-(2-methylsulfonylethylsulfamoyl)benzoic acid
CID 60920912
2-bromo-5-[2-(methanesulfonamido)ethylsulfamoyl]benzoic acid
CID 43420745

Frequently Asked Questions

What is the IUPAC name of 5-(but-3-enylsulfamoyl)-2-ethylbenzoic acid?
The IUPAC name of 5-(but-3-enylsulfamoyl)-2-ethylbenzoic acid (CID 113465369) is 5-(but-3-enylsulfamoyl)-2-ethylbenzoic acid.
What is the SMILES notation for 5-(but-3-enylsulfamoyl)-2-ethylbenzoic acid?
The canonical SMILES for 5-(but-3-enylsulfamoyl)-2-ethylbenzoic acid is C=CCCNS(=O)(=O)c1ccc(CC)c(C(=O)O)c1.
What is the InChIKey of 5-(but-3-enylsulfamoyl)-2-ethylbenzoic acid?
The InChIKey is RFGWVSDGOVVQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-3-5-8-14-19(17,18)11-7-6-10(4-2)12(9-11)13(15)16/h3,6-7,9,14H,1,4-5,8H2,2H3,(H,15,16).
What are the key properties of 5-(but-3-enylsulfamoyl)-2-ethylbenzoic acid?
5-(but-3-enylsulfamoyl)-2-ethylbenzoic acid has a molecular weight of 283.35 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(but-3-enylsulfamoyl)-2-ethylbenzoic acid is sourced from PubChem (CID 113465369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).