4-[2-(1H-pyrrol-3-yl)ethylsulfamoyl]benzoic acid

C13H14N2O4S — CID 110789467

IUPAC4-[2-(1H-pyrrol-3-yl)ethylsulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)NCCc2cc[nH]c2)cc1
InChIInChI=1S/C13H14N2O4S/c16-13(17)11-1-3-12(4-2-11)20(18,19)15-8-6-10-5-7-14-9-10/h1-5,7,9,14-15H,6,8H2,(H,16,17)
InChIKeyAWHQDZMINDSWLE-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.23
Rot. Bonds6

About 4-[2-(1H-pyrrol-3-yl)ethylsulfamoyl]benzoic acid

4-[2-(1H-pyrrol-3-yl)ethylsulfamoyl]benzoic acid (PubChem CID 110789467) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 4-[2-(1H-pyrrol-3-yl)ethylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(1H-pyrrol-3-yl)ethylsulfamoyl]benzoic acid
PubChem CID110789467
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name4-[2-(1H-pyrrol-3-yl)ethylsulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)NCCc2cc[nH]c2)cc1
InChIInChI=1S/C13H14N2O4S/c16-13(17)11-1-3-12(4-2-11)20(18,19)15-8-6-10-5-7-14-9-10/h1-5,7,9,14-15H,6,8H2,(H,16,17)
InChIKeyAWHQDZMINDSWLE-UHFFFAOYSA-N
XLogP1.23
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 ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-pyridin-4-ylethylsulfamoyl)benzoic acid
CID 60915127
3-acetyl-N-[2-(1H-pyrrol-3-yl)ethyl]benzenesulfonamide
CID 110789489
4-(2-hydroxyethylsulfamoyl)benzoic acid
CID 15944537
4-[2-(1H-pyrazol-4-ylsulfonylamino)ethyl]benzoic acid
CID 60917023
4-(2-oxopiperidin-1-yl)-N-[2-(1H-pyrrol-3-yl)ethyl]benzenesulfonamide
CID 110789466
4-(3-pyrrol-1-ylpropylsulfamoyl)benzoic acid
CID 110721138
2-oxo-N-[2-(1H-pyrrol-3-yl)ethyl]-3H-1,3-benzoxazole-6-sulfonamide
CID 110789459
2-oxo-N-[2-(1H-pyrrol-3-yl)ethyl]-1,3-dihydroindole-5-sulfonamide
CID 110789472
3-methyl-2-oxo-N-[2-(1H-pyrrol-3-yl)ethyl]-1,3-benzoxazole-6-sulfonamide
CID 110789460
4-acetyl-N-[2-(4-fluorophenyl)ethyl]benzenesulfonamide
CID 7510309
2-(1H-pyrrol-3-yl)ethylurea
CID 115168515
4-(2-phenylethylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 16780760

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1H-pyrrol-3-yl)ethylsulfamoyl]benzoic acid?
The IUPAC name of 4-[2-(1H-pyrrol-3-yl)ethylsulfamoyl]benzoic acid (CID 110789467) is 4-[2-(1H-pyrrol-3-yl)ethylsulfamoyl]benzoic acid.
What is the SMILES notation for 4-[2-(1H-pyrrol-3-yl)ethylsulfamoyl]benzoic acid?
The canonical SMILES for 4-[2-(1H-pyrrol-3-yl)ethylsulfamoyl]benzoic acid is O=C(O)c1ccc(S(=O)(=O)NCCc2cc[nH]c2)cc1.
What is the InChIKey of 4-[2-(1H-pyrrol-3-yl)ethylsulfamoyl]benzoic acid?
The InChIKey is AWHQDZMINDSWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c16-13(17)11-1-3-12(4-2-11)20(18,19)15-8-6-10-5-7-14-9-10/h1-5,7,9,14-15H,6,8H2,(H,16,17).
What are the key properties of 4-[2-(1H-pyrrol-3-yl)ethylsulfamoyl]benzoic acid?
4-[2-(1H-pyrrol-3-yl)ethylsulfamoyl]benzoic acid has a molecular weight of 294.33 g/mol, XLogP of 1.23, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1H-pyrrol-3-yl)ethylsulfamoyl]benzoic acid is sourced from PubChem (CID 110789467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).