3-(but-3-enylsulfamoyl)-2-methylbenzoic acid

C12H15NO4S — CID 113465362

IUPAC3-(but-3-enylsulfamoyl)-2-methylbenzoic acid
SMILESC=CCCNS(=O)(=O)c1cccc(C(=O)O)c1C
InChIInChI=1S/C12H15NO4S/c1-3-4-8-13-18(16,17)11-7-5-6-10(9(11)2)12(14)15/h3,5-7,13H,1,4,8H2,2H3,(H,14,15)
InChIKeyBGWSZDXFSLHIIR-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.55
Rot. Bonds6

About 3-(but-3-enylsulfamoyl)-2-methylbenzoic acid

3-(but-3-enylsulfamoyl)-2-methylbenzoic acid (PubChem CID 113465362) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 3-(but-3-enylsulfamoyl)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-(but-3-enylsulfamoyl)-2-methylbenzoic acid
PubChem CID113465362
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name3-(but-3-enylsulfamoyl)-2-methylbenzoic acid
SMILESC=CCCNS(=O)(=O)c1cccc(C(=O)O)c1C
InChIInChI=1S/C12H15NO4S/c1-3-4-8-13-18(16,17)11-7-5-6-10(9(11)2)12(14)15/h3,5-7,13H,1,4,8H2,2H3,(H,14,15)
InChIKeyBGWSZDXFSLHIIR-UHFFFAOYSA-N
XLogP1.55
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.55
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

3-(2-acetamidoethylsulfamoyl)-2-methylbenzoic acid
CID 63742484
3-(3-methoxypropylsulfamoyl)-2-methylbenzoic acid
CID 55230128
3-(4-hydroxypentylsulfamoyl)-2-methylbenzoic acid
CID 106120528
3-(cyanomethylsulfamoyl)-2-methylbenzoic acid
CID 63743988
3-(hex-5-ynylsulfamoyl)-2-methylbenzoic acid
CID 106208962
2-methyl-3-(3-propoxypropylsulfamoyl)benzoic acid
CID 82941000
3-[2-(furan-2-yl)ethylsulfamoyl]-2-methylbenzoic acid
CID 63743675
3-(2,3-dimethylbutylsulfamoyl)-2-methylbenzoic acid
CID 64570035
3-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]-2-methylbenzoic acid
CID 66186486
3-(2,2-dimethoxyethylsulfamoyl)-2-methylbenzoic acid
CID 79548241
2-methyl-3-[2-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]benzoic acid
CID 64548188
5-(but-3-enylsulfamoyl)-2-ethylbenzoic acid
CID 113465369

Frequently Asked Questions

What is the IUPAC name of 3-(but-3-enylsulfamoyl)-2-methylbenzoic acid?
The IUPAC name of 3-(but-3-enylsulfamoyl)-2-methylbenzoic acid (CID 113465362) is 3-(but-3-enylsulfamoyl)-2-methylbenzoic acid.
What is the SMILES notation for 3-(but-3-enylsulfamoyl)-2-methylbenzoic acid?
The canonical SMILES for 3-(but-3-enylsulfamoyl)-2-methylbenzoic acid is C=CCCNS(=O)(=O)c1cccc(C(=O)O)c1C.
What is the InChIKey of 3-(but-3-enylsulfamoyl)-2-methylbenzoic acid?
The InChIKey is BGWSZDXFSLHIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-3-4-8-13-18(16,17)11-7-5-6-10(9(11)2)12(14)15/h3,5-7,13H,1,4,8H2,2H3,(H,14,15).
What are the key properties of 3-(but-3-enylsulfamoyl)-2-methylbenzoic acid?
3-(but-3-enylsulfamoyl)-2-methylbenzoic acid has a molecular weight of 269.32 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(but-3-enylsulfamoyl)-2-methylbenzoic acid is sourced from PubChem (CID 113465362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).