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

C14H16N2O4S — CID 106390646

IUPAC3-(2-pyrrol-1-ylethylsulfamoylmethyl)benzoic acid
SMILESO=C(O)c1cccc(CS(=O)(=O)NCCn2cccc2)c1
InChIInChI=1S/C14H16N2O4S/c17-14(18)13-5-3-4-12(10-13)11-21(19,20)15-6-9-16-7-1-2-8-16/h1-5,7-8,10,15H,6,9,11H2,(H,17,18)
InChIKeyZHUUZTTZQJSXPW-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.31
Rot. Bonds7

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

3-(2-pyrrol-1-ylethylsulfamoylmethyl)benzoic acid (PubChem CID 106390646) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 3-(2-pyrrol-1-ylethylsulfamoylmethyl)benzoic acid.

Molecular Properties

Compound Name3-(2-pyrrol-1-ylethylsulfamoylmethyl)benzoic acid
PubChem CID106390646
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name3-(2-pyrrol-1-ylethylsulfamoylmethyl)benzoic acid
SMILESO=C(O)c1cccc(CS(=O)(=O)NCCn2cccc2)c1
InChIInChI=1S/C14H16N2O4S/c17-14(18)13-5-3-4-12(10-13)11-21(19,20)15-6-9-16-7-1-2-8-16/h1-5,7-8,10,15H,6,9,11H2,(H,17,18)
InChIKeyZHUUZTTZQJSXPW-UHFFFAOYSA-N
XLogP1.31
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-pyrrol-1-ylethylsulfamoyl)benzoic acid
CID 106390643
3-(3-hydroxypropylsulfamoylmethyl)benzoic acid
CID 43499122
3-(benzylsulfamoylmethyl)benzoic acid
CID 43362532
3-(2-methylsulfanylethylsulfamoylmethyl)benzoic acid
CID 43525945
3-[3-(methylamino)propylsulfamoylmethyl]benzoic acid
CID 61403731
3-(3-methoxypropylsulfamoylmethyl)benzoic acid
CID 43362620
3-[(2-methoxy-2-oxoethyl)sulfamoylmethyl]benzoic acid
CID 43362438
3-(1H-pyrrol-3-ylmethylsulfamoylmethyl)benzoic acid
CID 106384516
3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]sulfamoylmethyl]benzoic acid
CID 107848248
3-fluoro-4-(2-pyrrol-1-ylethylsulfamoyl)benzoic acid
CID 106390664
3-(oxan-4-ylmethylsulfamoylmethyl)benzoic acid
CID 63713772
3-(ethylsulfonylmethyl)benzoic acid
CID 43386055

Frequently Asked Questions

What is the IUPAC name of 3-(2-pyrrol-1-ylethylsulfamoylmethyl)benzoic acid?
The IUPAC name of 3-(2-pyrrol-1-ylethylsulfamoylmethyl)benzoic acid (CID 106390646) is 3-(2-pyrrol-1-ylethylsulfamoylmethyl)benzoic acid.
What is the SMILES notation for 3-(2-pyrrol-1-ylethylsulfamoylmethyl)benzoic acid?
The canonical SMILES for 3-(2-pyrrol-1-ylethylsulfamoylmethyl)benzoic acid is O=C(O)c1cccc(CS(=O)(=O)NCCn2cccc2)c1.
What is the InChIKey of 3-(2-pyrrol-1-ylethylsulfamoylmethyl)benzoic acid?
The InChIKey is ZHUUZTTZQJSXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c17-14(18)13-5-3-4-12(10-13)11-21(19,20)15-6-9-16-7-1-2-8-16/h1-5,7-8,10,15H,6,9,11H2,(H,17,18).
What are the key properties of 3-(2-pyrrol-1-ylethylsulfamoylmethyl)benzoic acid?
3-(2-pyrrol-1-ylethylsulfamoylmethyl)benzoic acid has a molecular weight of 308.36 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-pyrrol-1-ylethylsulfamoylmethyl)benzoic acid is sourced from PubChem (CID 106390646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).