4-[2-(1H-pyrazol-4-ylsulfonylamino)ethyl]benzoic acid

C12H13N3O4S — CID 60917023

IUPAC4-[2-(1H-pyrazol-4-ylsulfonylamino)ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCNS(=O)(=O)c2cn[nH]c2)cc1
InChIInChI=1S/C12H13N3O4S/c16-12(17)10-3-1-9(2-4-10)5-6-15-20(18,19)11-7-13-14-8-11/h1-4,7-8,15H,5-6H2,(H,13,14)(H,16,17)
InChIKeyDKYQPNWDQLQPPZ-UHFFFAOYSA-N
MW295.32 g/mol
LogP0.63
Rot. Bonds6

About 4-[2-(1H-pyrazol-4-ylsulfonylamino)ethyl]benzoic acid

4-[2-(1H-pyrazol-4-ylsulfonylamino)ethyl]benzoic acid (PubChem CID 60917023) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is 4-[2-(1H-pyrazol-4-ylsulfonylamino)ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(1H-pyrazol-4-ylsulfonylamino)ethyl]benzoic acid
PubChem CID60917023
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC Name4-[2-(1H-pyrazol-4-ylsulfonylamino)ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCNS(=O)(=O)c2cn[nH]c2)cc1
InChIInChI=1S/C12H13N3O4S/c16-12(17)10-3-1-9(2-4-10)5-6-15-20(18,19)11-7-13-14-8-11/h1-4,7-8,15H,5-6H2,(H,13,14)(H,16,17)
InChIKeyDKYQPNWDQLQPPZ-UHFFFAOYSA-N
XLogP0.63
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-hydroxyphenyl)ethyl]-1H-pyrazole-4-sulfonamide
CID 54903977
4-(2-pyridin-4-ylethylsulfamoyl)benzoic acid
CID 60915127
N-(2-thiophen-3-ylethyl)-1H-pyrazole-4-sulfonamide
CID 47372092
4-[2-(1H-pyrrol-3-yl)ethylsulfamoyl]benzoic acid
CID 110789467
N'-hydroxy-4-[(1H-pyrazol-4-ylsulfonylamino)methyl]benzenecarboximidamide
CID 76939128
N-[2-(furan-2-yl)ethyl]-1H-pyrazole-4-sulfonamide
CID 61026875
N-[2-(1H-imidazol-5-yl)ethyl]-1H-pyrazole-4-sulfonamide
CID 65231374
5-(1H-pyrazol-4-ylsulfonylamino)benzene-1,3-dicarboxylic acid
CID 60916897
4-[2-(cyclopropylmethylsulfonylamino)ethyl]benzoic acid
CID 64987591
4-(2-phenylethylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 16780760
N-[2-(1,3-thiazol-2-yl)ethyl]-1H-pyrazole-4-sulfonamide
CID 49460068
3-methyl-4-(1H-pyrazol-4-ylsulfonylamino)benzoic acid
CID 54937391

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1H-pyrazol-4-ylsulfonylamino)ethyl]benzoic acid?
The IUPAC name of 4-[2-(1H-pyrazol-4-ylsulfonylamino)ethyl]benzoic acid (CID 60917023) is 4-[2-(1H-pyrazol-4-ylsulfonylamino)ethyl]benzoic acid.
What is the SMILES notation for 4-[2-(1H-pyrazol-4-ylsulfonylamino)ethyl]benzoic acid?
The canonical SMILES for 4-[2-(1H-pyrazol-4-ylsulfonylamino)ethyl]benzoic acid is O=C(O)c1ccc(CCNS(=O)(=O)c2cn[nH]c2)cc1.
What is the InChIKey of 4-[2-(1H-pyrazol-4-ylsulfonylamino)ethyl]benzoic acid?
The InChIKey is DKYQPNWDQLQPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c16-12(17)10-3-1-9(2-4-10)5-6-15-20(18,19)11-7-13-14-8-11/h1-4,7-8,15H,5-6H2,(H,13,14)(H,16,17).
What are the key properties of 4-[2-(1H-pyrazol-4-ylsulfonylamino)ethyl]benzoic acid?
4-[2-(1H-pyrazol-4-ylsulfonylamino)ethyl]benzoic acid has a molecular weight of 295.32 g/mol, XLogP of 0.63, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1H-pyrazol-4-ylsulfonylamino)ethyl]benzoic acid is sourced from PubChem (CID 60917023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).