3-(1H-pyrrol-3-ylmethylsulfamoylmethyl)benzoic acid

C13H14N2O4S — CID 106384516

IUPAC3-(1H-pyrrol-3-ylmethylsulfamoylmethyl)benzoic acid
SMILESO=C(O)c1cccc(CS(=O)(=O)NCc2cc[nH]c2)c1
InChIInChI=1S/C13H14N2O4S/c16-13(17)12-3-1-2-10(6-12)9-20(18,19)15-8-11-4-5-14-7-11/h1-7,14-15H,8-9H2,(H,16,17)
InChIKeyHATKRCOJIZAXOE-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.33
Rot. Bonds6

About 3-(1H-pyrrol-3-ylmethylsulfamoylmethyl)benzoic acid

3-(1H-pyrrol-3-ylmethylsulfamoylmethyl)benzoic acid (PubChem CID 106384516) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 3-(1H-pyrrol-3-ylmethylsulfamoylmethyl)benzoic acid.

Molecular Properties

Compound Name3-(1H-pyrrol-3-ylmethylsulfamoylmethyl)benzoic acid
PubChem CID106384516
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name3-(1H-pyrrol-3-ylmethylsulfamoylmethyl)benzoic acid
SMILESO=C(O)c1cccc(CS(=O)(=O)NCc2cc[nH]c2)c1
InChIInChI=1S/C13H14N2O4S/c16-13(17)12-3-1-2-10(6-12)9-20(18,19)15-8-11-4-5-14-7-11/h1-7,14-15H,8-9H2,(H,16,17)
InChIKeyHATKRCOJIZAXOE-UHFFFAOYSA-N
XLogP1.33
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(benzylsulfamoylmethyl)benzoic acid
CID 43362532
3-[[(2,6-difluorophenyl)methylsulfonylamino]methyl]benzoic acid
CID 146090755
3-(2-pyrrol-1-ylethylsulfamoylmethyl)benzoic acid
CID 106390646
3-(3-hydroxypropylsulfamoylmethyl)benzoic acid
CID 43499122
3-(pyridazin-3-ylmethylsulfamoylmethyl)benzoic acid
CID 106894941
3-[(2-methoxy-2-oxoethyl)sulfamoylmethyl]benzoic acid
CID 43362438
3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]sulfamoylmethyl]benzoic acid
CID 107848248
3-[3-(methylamino)propylsulfamoylmethyl]benzoic acid
CID 61403731
3-(2-methylsulfanylethylsulfamoylmethyl)benzoic acid
CID 43525945
3-[(4-fluorophenyl)sulfamoylmethyl]benzoic acid
CID 43362487
3-[(4-methyl-1,3-thiazol-5-yl)methylsulfamoylmethyl]benzoic acid
CID 63280975
3-(oxan-4-ylmethylsulfamoylmethyl)benzoic acid
CID 63713772

Frequently Asked Questions

What is the IUPAC name of 3-(1H-pyrrol-3-ylmethylsulfamoylmethyl)benzoic acid?
The IUPAC name of 3-(1H-pyrrol-3-ylmethylsulfamoylmethyl)benzoic acid (CID 106384516) is 3-(1H-pyrrol-3-ylmethylsulfamoylmethyl)benzoic acid.
What is the SMILES notation for 3-(1H-pyrrol-3-ylmethylsulfamoylmethyl)benzoic acid?
The canonical SMILES for 3-(1H-pyrrol-3-ylmethylsulfamoylmethyl)benzoic acid is O=C(O)c1cccc(CS(=O)(=O)NCc2cc[nH]c2)c1.
What is the InChIKey of 3-(1H-pyrrol-3-ylmethylsulfamoylmethyl)benzoic acid?
The InChIKey is HATKRCOJIZAXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c16-13(17)12-3-1-2-10(6-12)9-20(18,19)15-8-11-4-5-14-7-11/h1-7,14-15H,8-9H2,(H,16,17).
What are the key properties of 3-(1H-pyrrol-3-ylmethylsulfamoylmethyl)benzoic acid?
3-(1H-pyrrol-3-ylmethylsulfamoylmethyl)benzoic acid has a molecular weight of 294.33 g/mol, XLogP of 1.33, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-pyrrol-3-ylmethylsulfamoylmethyl)benzoic acid is sourced from PubChem (CID 106384516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).