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

C13H14N2O4S — CID 106390643

IUPAC3-(2-pyrrol-1-ylethylsulfamoyl)benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)NCCn2cccc2)c1
InChIInChI=1S/C13H14N2O4S/c16-13(17)11-4-3-5-12(10-11)20(18,19)14-6-9-15-7-1-2-8-15/h1-5,7-8,10,14H,6,9H2,(H,16,17)
InChIKeyAUMOZWORVXSBPM-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.16
Rot. Bonds6

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

3-(2-pyrrol-1-ylethylsulfamoyl)benzoic acid (PubChem CID 106390643) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 3-(2-pyrrol-1-ylethylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name3-(2-pyrrol-1-ylethylsulfamoyl)benzoic acid
PubChem CID106390643
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name3-(2-pyrrol-1-ylethylsulfamoyl)benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)NCCn2cccc2)c1
InChIInChI=1S/C13H14N2O4S/c16-13(17)11-4-3-5-12(10-11)20(18,19)14-6-9-15-7-1-2-8-15/h1-5,7-8,10,14H,6,9H2,(H,16,17)
InChIKeyAUMOZWORVXSBPM-UHFFFAOYSA-N
XLogP1.16
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-pyrrol-1-ylethylsulfamoylmethyl)benzoic acid
CID 106390646
3-(propylsulfamoyl)benzoic acid
CID 2442822
4-(3-pyrrol-1-ylpropylsulfamoyl)benzoic acid
CID 110721138
3-(2-carbamoyloxyethylsulfamoyl)benzoic acid
CID 83202394
3-[2-(2-hydroxyethoxy)ethylsulfamoyl]benzoic acid
CID 62499277
3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylsulfamoyl]benzoic acid
CID 23474295
3-(2-but-3-enoxyethylsulfamoyl)benzoic acid
CID 106395309
3-[2-[(3-chlorophenyl)sulfonylamino]ethyl]benzoic acid
CID 174539221
3-[3-(2-hydroxyethoxy)propylsulfamoyl]benzoic acid
CID 106305240
3-(hydroxysulfamoyl)benzoic acid
CID 10727486
3-[(3-bromophenyl)methylsulfamoyl]benzoic acid
CID 61401315
3-[2-[disulfanyl(methyl)amino]ethylsulfamoyl]benzoic acid
CID 174164600

Frequently Asked Questions

What is the IUPAC name of 3-(2-pyrrol-1-ylethylsulfamoyl)benzoic acid?
The IUPAC name of 3-(2-pyrrol-1-ylethylsulfamoyl)benzoic acid (CID 106390643) is 3-(2-pyrrol-1-ylethylsulfamoyl)benzoic acid.
What is the SMILES notation for 3-(2-pyrrol-1-ylethylsulfamoyl)benzoic acid?
The canonical SMILES for 3-(2-pyrrol-1-ylethylsulfamoyl)benzoic acid is O=C(O)c1cccc(S(=O)(=O)NCCn2cccc2)c1.
What is the InChIKey of 3-(2-pyrrol-1-ylethylsulfamoyl)benzoic acid?
The InChIKey is AUMOZWORVXSBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c16-13(17)11-4-3-5-12(10-11)20(18,19)14-6-9-15-7-1-2-8-15/h1-5,7-8,10,14H,6,9H2,(H,16,17).
What are the key properties of 3-(2-pyrrol-1-ylethylsulfamoyl)benzoic acid?
3-(2-pyrrol-1-ylethylsulfamoyl)benzoic acid has a molecular weight of 294.33 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-pyrrol-1-ylethylsulfamoyl)benzoic acid is sourced from PubChem (CID 106390643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).