2-chloro-4-[[1-(oxan-4-yl)pyrazol-3-yl]sulfamoyl]benzoic acid

C15H16ClN3O5S — CID 136551728

IUPAC2-chloro-4-[[1-(oxan-4-yl)pyrazol-3-yl]sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)Nc2ccn(C3CCOCC3)n2)cc1Cl
InChIInChI=1S/C15H16ClN3O5S/c16-13-9-11(1-2-12(13)15(20)21)25(22,23)18-14-3-6-19(17-14)10-4-7-24-8-5-10/h1-3,6,9-10H,4-5,7-8H2,(H,17,18)(H,20,21)
InChIKeyWMSSGVNACBIPSJ-UHFFFAOYSA-N
MW385.83 g/mol
LogP2.39
Rot. Bonds5

About 2-chloro-4-[[1-(oxan-4-yl)pyrazol-3-yl]sulfamoyl]benzoic acid

2-chloro-4-[[1-(oxan-4-yl)pyrazol-3-yl]sulfamoyl]benzoic acid (PubChem CID 136551728) has the molecular formula C15H16ClN3O5S and a molecular weight of 385.83 g/mol. Its IUPAC name is 2-chloro-4-[[1-(oxan-4-yl)pyrazol-3-yl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[[1-(oxan-4-yl)pyrazol-3-yl]sulfamoyl]benzoic acid
PubChem CID136551728
Molecular FormulaC15H16ClN3O5S
Molecular Weight385.83 g/mol
Exact Mass385.05
IUPAC Name2-chloro-4-[[1-(oxan-4-yl)pyrazol-3-yl]sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)Nc2ccn(C3CCOCC3)n2)cc1Cl
InChIInChI=1S/C15H16ClN3O5S/c16-13-9-11(1-2-12(13)15(20)21)25(22,23)18-14-3-6-19(17-14)10-4-7-24-8-5-10/h1-3,6,9-10H,4-5,7-8H2,(H,17,18)(H,20,21)
InChIKeyWMSSGVNACBIPSJ-UHFFFAOYSA-N
XLogP2.39
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.83
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-fluoro-5-methyl-3-[[1-(oxan-4-yl)pyrazol-3-yl]sulfamoyl]benzoic acid
CID 138032173
N-[1-(azetidin-3-yl)pyrazol-3-yl]-3-chloro-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 172896121
2-chloro-4-(oxetan-3-ylsulfamoyl)benzoic acid
CID 107090176
2-chloro-4-[(5-fluoro-2-pyridinyl)sulfamoyl]benzoic acid
CID 107090141
2-chloro-4-(pyridin-4-ylsulfamoyl)benzoic acid
CID 107089863
2-chloro-4-[[(2S,3R)-2-cyclopropyloxolan-3-yl]sulfamoyl]benzoic acid
CID 146109222
2-chloro-4-(1-cyclopentylethylsulfamoyl)benzoic acid
CID 107090108
2-chloro-4-cyclobutylsulfonylbenzoic acid
CID 146193870
2-chloro-4-[[(2S,3R)-2-ethenyloxan-3-yl]sulfamoyl]benzoic acid
CID 154808021
3-chloro-4-methyl-N-(1-methylpyrazol-3-yl)benzenesulfonamide
CID 25041271
2-chloro-4-(1H-imidazol-2-ylsulfamoyl)benzoic acid
CID 107090081
2-chloro-4-[(2-chloro-3-pyridinyl)sulfamoyl]benzoic acid
CID 103710289

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[1-(oxan-4-yl)pyrazol-3-yl]sulfamoyl]benzoic acid?
The IUPAC name of 2-chloro-4-[[1-(oxan-4-yl)pyrazol-3-yl]sulfamoyl]benzoic acid (CID 136551728) is 2-chloro-4-[[1-(oxan-4-yl)pyrazol-3-yl]sulfamoyl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[[1-(oxan-4-yl)pyrazol-3-yl]sulfamoyl]benzoic acid?
The canonical SMILES for 2-chloro-4-[[1-(oxan-4-yl)pyrazol-3-yl]sulfamoyl]benzoic acid is O=C(O)c1ccc(S(=O)(=O)Nc2ccn(C3CCOCC3)n2)cc1Cl.
What is the InChIKey of 2-chloro-4-[[1-(oxan-4-yl)pyrazol-3-yl]sulfamoyl]benzoic acid?
The InChIKey is WMSSGVNACBIPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O5S/c16-13-9-11(1-2-12(13)15(20)21)25(22,23)18-14-3-6-19(17-14)10-4-7-24-8-5-10/h1-3,6,9-10H,4-5,7-8H2,(H,17,18)(H,20,21).
What are the key properties of 2-chloro-4-[[1-(oxan-4-yl)pyrazol-3-yl]sulfamoyl]benzoic acid?
2-chloro-4-[[1-(oxan-4-yl)pyrazol-3-yl]sulfamoyl]benzoic acid has a molecular weight of 385.83 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[1-(oxan-4-yl)pyrazol-3-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 136551728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).