3-fluoro-4-(2-pyrrol-1-ylethylsulfamoyl)benzoic acid

C13H13FN2O4S — CID 106390664

IUPAC3-fluoro-4-(2-pyrrol-1-ylethylsulfamoyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)NCCn2cccc2)c(F)c1
InChIInChI=1S/C13H13FN2O4S/c14-11-9-10(13(17)18)3-4-12(11)21(19,20)15-5-8-16-6-1-2-7-16/h1-4,6-7,9,15H,5,8H2,(H,17,18)
InChIKeyFZAXRHNKTUYPLU-UHFFFAOYSA-N
MW312.32 g/mol
LogP1.30
Rot. Bonds6

About 3-fluoro-4-(2-pyrrol-1-ylethylsulfamoyl)benzoic acid

3-fluoro-4-(2-pyrrol-1-ylethylsulfamoyl)benzoic acid (PubChem CID 106390664) has the molecular formula C13H13FN2O4S and a molecular weight of 312.32 g/mol. Its IUPAC name is 3-fluoro-4-(2-pyrrol-1-ylethylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-(2-pyrrol-1-ylethylsulfamoyl)benzoic acid
PubChem CID106390664
Molecular FormulaC13H13FN2O4S
Molecular Weight312.32 g/mol
Exact Mass312.06
IUPAC Name3-fluoro-4-(2-pyrrol-1-ylethylsulfamoyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)NCCn2cccc2)c(F)c1
InChIInChI=1S/C13H13FN2O4S/c14-11-9-10(13(17)18)3-4-12(11)21(19,20)15-5-8-16-6-1-2-7-16/h1-4,6-7,9,15H,5,8H2,(H,17,18)
InChIKeyFZAXRHNKTUYPLU-UHFFFAOYSA-N
XLogP1.30
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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4-[2-(carbamoylamino)ethylsulfamoyl]-3-fluorobenzoic acid
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4-[(4-amino-4-oxobutyl)sulfamoyl]-3-fluorobenzoic acid
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3-fluoro-4-(4-hydroxypentylsulfamoyl)benzoic acid
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4-[3-(cyclopropylamino)propylsulfamoyl]-3-fluorobenzoic acid
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3-fluoro-4-[(2-methoxy-2-oxoethyl)sulfamoyl]benzoic acid
CID 79187630
3-(2-pyrrol-1-ylethylsulfamoylmethyl)benzoic acid
CID 106390646
4-fluoro-3-(2-phenylethylsulfamoyl)benzoic acid
CID 3490945
4-(3-pyrrol-1-ylpropylsulfamoyl)benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(2-pyrrol-1-ylethylsulfamoyl)benzoic acid?
The IUPAC name of 3-fluoro-4-(2-pyrrol-1-ylethylsulfamoyl)benzoic acid (CID 106390664) is 3-fluoro-4-(2-pyrrol-1-ylethylsulfamoyl)benzoic acid.
What is the SMILES notation for 3-fluoro-4-(2-pyrrol-1-ylethylsulfamoyl)benzoic acid?
The canonical SMILES for 3-fluoro-4-(2-pyrrol-1-ylethylsulfamoyl)benzoic acid is O=C(O)c1ccc(S(=O)(=O)NCCn2cccc2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(2-pyrrol-1-ylethylsulfamoyl)benzoic acid?
The InChIKey is FZAXRHNKTUYPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O4S/c14-11-9-10(13(17)18)3-4-12(11)21(19,20)15-5-8-16-6-1-2-7-16/h1-4,6-7,9,15H,5,8H2,(H,17,18).
What are the key properties of 3-fluoro-4-(2-pyrrol-1-ylethylsulfamoyl)benzoic acid?
3-fluoro-4-(2-pyrrol-1-ylethylsulfamoyl)benzoic acid has a molecular weight of 312.32 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(2-pyrrol-1-ylethylsulfamoyl)benzoic acid is sourced from PubChem (CID 106390664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).