3-fluoro-4-[[(1S,2R)-2-(trifluoromethyl)cyclohexyl]sulfamoyl]benzoic acid

C14H15F4NO4S — CID 100631857

IUPAC3-fluoro-4-[[(1S,2R)-2-(trifluoromethyl)cyclohexyl]sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N[C@H]2CCCC[C@H]2C(F)(F)F)c(F)c1
InChIInChI=1S/C14H15F4NO4S/c15-10-7-8(13(20)21)5-6-12(10)24(22,23)19-11-4-2-1-3-9(11)14(16,17)18/h5-7,9,11,19H,1-4H2,(H,20,21)/t9-,11+/m1/s1
InChIKeyXFUCACKIMWFIBN-KOLCDFICSA-N
MW369.34 g/mol
LogP2.92
Rot. Bonds4

About 3-fluoro-4-[[(1S,2R)-2-(trifluoromethyl)cyclohexyl]sulfamoyl]benzoic acid

3-fluoro-4-[[(1S,2R)-2-(trifluoromethyl)cyclohexyl]sulfamoyl]benzoic acid (PubChem CID 100631857) has the molecular formula C14H15F4NO4S and a molecular weight of 369.34 g/mol. Its IUPAC name is 3-fluoro-4-[[(1S,2R)-2-(trifluoromethyl)cyclohexyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[[(1S,2R)-2-(trifluoromethyl)cyclohexyl]sulfamoyl]benzoic acid
PubChem CID100631857
Molecular FormulaC14H15F4NO4S
Molecular Weight369.34 g/mol
Exact Mass369.07
IUPAC Name3-fluoro-4-[[(1S,2R)-2-(trifluoromethyl)cyclohexyl]sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N[C@H]2CCCC[C@H]2C(F)(F)F)c(F)c1
InChIInChI=1S/C14H15F4NO4S/c15-10-7-8(13(20)21)5-6-12(10)24(22,23)19-11-4-2-1-3-9(11)14(16,17)18/h5-7,9,11,19H,1-4H2,(H,20,21)/t9-,11+/m1/s1
InChIKeyXFUCACKIMWFIBN-KOLCDFICSA-N
XLogP2.92
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-fluoro-4-[[(1S,2R)-2-(trifluoromethyl)cyclohexyl]sulfamoyl]benzoic acid with MolForge

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Related Compounds

3-fluoro-4-[(2-methylcyclopentyl)sulfamoyl]benzoic acid
CID 79187579
4-(cyclohexylsulfamoyl)-3-fluorobenzoic acid
CID 79187274
3-fluoro-4-[(2-methoxycyclopentyl)sulfamoyl]benzoic acid
CID 79177880
2-fluoro-N-[2-(trifluoromethyl)cyclohexyl]benzenesulfonamide
CID 60722057
4-[(2,3-dimethylcyclopentyl)sulfamoyl]-3-fluorobenzoic acid
CID 79178105
2-fluoro-5-methyl-N-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]benzenesulfonamide
CID 39630429
3-fluoro-4-(oxan-4-ylsulfamoyl)benzoic acid
CID 79187362
3-fluoro-4-[(4-methylcyclohexyl)sulfamoyl]benzoic acid
CID 79180239
3-fluoro-4-(piperidin-4-ylsulfamoyl)benzoic acid
CID 79187645
4-fluoro-3-[(2-methylcyclopentyl)sulfamoyl]benzoic acid
CID 63281293
3-fluoro-4-[(3-methylcyclopentyl)sulfamoyl]benzoic acid
CID 114543676
3-fluoro-4-[[(1R)-4-methylcyclohex-3-en-1-yl]sulfamoyl]benzoic acid
CID 166302985

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[(1S,2R)-2-(trifluoromethyl)cyclohexyl]sulfamoyl]benzoic acid?
The IUPAC name of 3-fluoro-4-[[(1S,2R)-2-(trifluoromethyl)cyclohexyl]sulfamoyl]benzoic acid (CID 100631857) is 3-fluoro-4-[[(1S,2R)-2-(trifluoromethyl)cyclohexyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[[(1S,2R)-2-(trifluoromethyl)cyclohexyl]sulfamoyl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[[(1S,2R)-2-(trifluoromethyl)cyclohexyl]sulfamoyl]benzoic acid is O=C(O)c1ccc(S(=O)(=O)N[C@H]2CCCC[C@H]2C(F)(F)F)c(F)c1.
What is the InChIKey of 3-fluoro-4-[[(1S,2R)-2-(trifluoromethyl)cyclohexyl]sulfamoyl]benzoic acid?
The InChIKey is XFUCACKIMWFIBN-KOLCDFICSA-N. The full InChI is InChI=1S/C14H15F4NO4S/c15-10-7-8(13(20)21)5-6-12(10)24(22,23)19-11-4-2-1-3-9(11)14(16,17)18/h5-7,9,11,19H,1-4H2,(H,20,21)/t9-,11+/m1/s1.
What are the key properties of 3-fluoro-4-[[(1S,2R)-2-(trifluoromethyl)cyclohexyl]sulfamoyl]benzoic acid?
3-fluoro-4-[[(1S,2R)-2-(trifluoromethyl)cyclohexyl]sulfamoyl]benzoic acid has a molecular weight of 369.34 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[(1S,2R)-2-(trifluoromethyl)cyclohexyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 100631857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).