2-[4-(1H-pyrazol-4-ylmethylsulfamoyl)phenoxy]acetic acid

C12H13N3O5S — CID 60999310

IUPAC2-[4-(1H-pyrazol-4-ylmethylsulfamoyl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(S(=O)(=O)NCc2cn[nH]c2)cc1
InChIInChI=1S/C12H13N3O5S/c16-12(17)8-20-10-1-3-11(4-2-10)21(18,19)15-7-9-5-13-14-6-9/h1-6,15H,7-8H2,(H,13,14)(H,16,17)
InChIKeyVDIKEHRNKLHEKO-UHFFFAOYSA-N
MW311.32 g/mol
LogP0.35
Rot. Bonds7

About 2-[4-(1H-pyrazol-4-ylmethylsulfamoyl)phenoxy]acetic acid

2-[4-(1H-pyrazol-4-ylmethylsulfamoyl)phenoxy]acetic acid (PubChem CID 60999310) has the molecular formula C12H13N3O5S and a molecular weight of 311.32 g/mol. Its IUPAC name is 2-[4-(1H-pyrazol-4-ylmethylsulfamoyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(1H-pyrazol-4-ylmethylsulfamoyl)phenoxy]acetic acid
PubChem CID60999310
Molecular FormulaC12H13N3O5S
Molecular Weight311.32 g/mol
Exact Mass311.06
IUPAC Name2-[4-(1H-pyrazol-4-ylmethylsulfamoyl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(S(=O)(=O)NCc2cn[nH]c2)cc1
InChIInChI=1S/C12H13N3O5S/c16-12(17)8-20-10-1-3-11(4-2-10)21(18,19)15-7-9-5-13-14-6-9/h1-6,15H,7-8H2,(H,13,14)(H,16,17)
InChIKeyVDIKEHRNKLHEKO-UHFFFAOYSA-N
XLogP0.35
TPSA121.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethoxy-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 54895795
2-[4-(benzenesulfonamidomethyl)phenoxy]acetic acid
CID 23470953
4-iodo-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 54895455
4-amino-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 61126765
4-(ethylamino)-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 55042991
4-(1-aminoethyl)-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 54982271
2-[4-(cyclobutylmethylsulfamoyl)phenoxy]acetic acid
CID 43275314
2-[4-(2,2-difluoroethylsulfamoyl)phenoxy]acetic acid
CID 115405544
2-[4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]phenoxy]acetic acid
CID 106168686
2-methyl-5-(1H-pyrazol-4-ylmethylsulfamoyl)benzamide
CID 61003075
2-[4-(benzylsulfamoyl)phenoxy]-N-methylacetamide
CID 126198035
2-[4-[(2,4-dimethylphenyl)methylsulfamoyl]phenoxy]acetic acid
CID 138041758

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-pyrazol-4-ylmethylsulfamoyl)phenoxy]acetic acid?
The IUPAC name of 2-[4-(1H-pyrazol-4-ylmethylsulfamoyl)phenoxy]acetic acid (CID 60999310) is 2-[4-(1H-pyrazol-4-ylmethylsulfamoyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-(1H-pyrazol-4-ylmethylsulfamoyl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-(1H-pyrazol-4-ylmethylsulfamoyl)phenoxy]acetic acid is O=C(O)COc1ccc(S(=O)(=O)NCc2cn[nH]c2)cc1.
What is the InChIKey of 2-[4-(1H-pyrazol-4-ylmethylsulfamoyl)phenoxy]acetic acid?
The InChIKey is VDIKEHRNKLHEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5S/c16-12(17)8-20-10-1-3-11(4-2-10)21(18,19)15-7-9-5-13-14-6-9/h1-6,15H,7-8H2,(H,13,14)(H,16,17).
What are the key properties of 2-[4-(1H-pyrazol-4-ylmethylsulfamoyl)phenoxy]acetic acid?
2-[4-(1H-pyrazol-4-ylmethylsulfamoyl)phenoxy]acetic acid has a molecular weight of 311.32 g/mol, XLogP of 0.35, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-pyrazol-4-ylmethylsulfamoyl)phenoxy]acetic acid is sourced from PubChem (CID 60999310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).