2-fluoro-5-methyl-3-[[1-(oxan-4-yl)pyrazol-3-yl]sulfamoyl]benzoic acid

C16H18FN3O5S — CID 138032173

IUPAC2-fluoro-5-methyl-3-[[1-(oxan-4-yl)pyrazol-3-yl]sulfamoyl]benzoic acid
SMILESCc1cc(C(=O)O)c(F)c(S(=O)(=O)Nc2ccn(C3CCOCC3)n2)c1
InChIInChI=1S/C16H18FN3O5S/c1-10-8-12(16(21)22)15(17)13(9-10)26(23,24)19-14-2-5-20(18-14)11-3-6-25-7-4-11/h2,5,8-9,11H,3-4,6-7H2,1H3,(H,18,19)(H,21,22)
InChIKeyVTMWVFQMQCPTEQ-UHFFFAOYSA-N
MW383.40 g/mol
LogP2.18
Rot. Bonds5

About 2-fluoro-5-methyl-3-[[1-(oxan-4-yl)pyrazol-3-yl]sulfamoyl]benzoic acid

2-fluoro-5-methyl-3-[[1-(oxan-4-yl)pyrazol-3-yl]sulfamoyl]benzoic acid (PubChem CID 138032173) has the molecular formula C16H18FN3O5S and a molecular weight of 383.40 g/mol. Its IUPAC name is 2-fluoro-5-methyl-3-[[1-(oxan-4-yl)pyrazol-3-yl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-methyl-3-[[1-(oxan-4-yl)pyrazol-3-yl]sulfamoyl]benzoic acid
PubChem CID138032173
Molecular FormulaC16H18FN3O5S
Molecular Weight383.40 g/mol
Exact Mass383.10
IUPAC Name2-fluoro-5-methyl-3-[[1-(oxan-4-yl)pyrazol-3-yl]sulfamoyl]benzoic acid
SMILESCc1cc(C(=O)O)c(F)c(S(=O)(=O)Nc2ccn(C3CCOCC3)n2)c1
InChIInChI=1S/C16H18FN3O5S/c1-10-8-12(16(21)22)15(17)13(9-10)26(23,24)19-14-2-5-20(18-14)11-3-6-25-7-4-11/h2,5,8-9,11H,3-4,6-7H2,1H3,(H,18,19)(H,21,22)
InChIKeyVTMWVFQMQCPTEQ-UHFFFAOYSA-N
XLogP2.18
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-fluoro-5-(N-(1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-4-yl)sulfamoyl)benzoic acid
CID 71810317
3-Fluoro-4-[(4-methyl-1-phenylpyrazol-3-yl)sulfamoyl]benzoic acid
CID 72117265
3-[(4-Methyl-1-phenylpyrazol-3-yl)sulfamoyl]benzoic acid
CID 72139396
[2-Oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 16521443
2-Fluoro-5-[(1-methylpyrazol-3-yl)sulfamoyl]benzoic acid
CID 25353137
5-[(1-Ethylpyrazol-4-yl)sulfamoyl]-2-fluorobenzoic acid
CID 39837029
3-[(1-Ethylpyrazol-4-yl)sulfamoyl]-4-fluorobenzoic acid
CID 43543591
2,4-Difluoro-5-[(1-methylpyrazol-3-yl)sulfamoyl]benzoic acid
CID 51099014
4-Chloro-2-fluoro-5-[(1-methylpyrazol-3-yl)sulfamoyl]benzoic acid
CID 51099015
3-Fluoro-4-methyl-5-[(1-methylpyrazol-3-yl)sulfamoyl]benzoic acid
CID 60483248
4-Fluoro-3-[(1-methylpyrazol-3-yl)sulfamoyl]benzoic acid
CID 60703855
2,6-Difluoro-3-[(1-methylpyrazol-3-yl)sulfamoyl]benzoic acid
CID 60712743

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methyl-3-[[1-(oxan-4-yl)pyrazol-3-yl]sulfamoyl]benzoic acid?
The IUPAC name of 2-fluoro-5-methyl-3-[[1-(oxan-4-yl)pyrazol-3-yl]sulfamoyl]benzoic acid (CID 138032173) is 2-fluoro-5-methyl-3-[[1-(oxan-4-yl)pyrazol-3-yl]sulfamoyl]benzoic acid.
What is the SMILES notation for 2-fluoro-5-methyl-3-[[1-(oxan-4-yl)pyrazol-3-yl]sulfamoyl]benzoic acid?
The canonical SMILES for 2-fluoro-5-methyl-3-[[1-(oxan-4-yl)pyrazol-3-yl]sulfamoyl]benzoic acid is Cc1cc(C(=O)O)c(F)c(S(=O)(=O)Nc2ccn(C3CCOCC3)n2)c1.
What is the InChIKey of 2-fluoro-5-methyl-3-[[1-(oxan-4-yl)pyrazol-3-yl]sulfamoyl]benzoic acid?
The InChIKey is VTMWVFQMQCPTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O5S/c1-10-8-12(16(21)22)15(17)13(9-10)26(23,24)19-14-2-5-20(18-14)11-3-6-25-7-4-11/h2,5,8-9,11H,3-4,6-7H2,1H3,(H,18,19)(H,21,22).
What are the key properties of 2-fluoro-5-methyl-3-[[1-(oxan-4-yl)pyrazol-3-yl]sulfamoyl]benzoic acid?
2-fluoro-5-methyl-3-[[1-(oxan-4-yl)pyrazol-3-yl]sulfamoyl]benzoic acid has a molecular weight of 383.40 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methyl-3-[[1-(oxan-4-yl)pyrazol-3-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 138032173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).