4-cyclopropyl-3-[[4-methyl-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid

C23H20F3NO4S — CID 167699404

IUPAC4-cyclopropyl-3-[[4-methyl-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
SMILESCc1cc(-n2cccc2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)cc1C(F)(F)F
InChIInChI=1S/C23H20F3NO4S/c1-14-10-20(27-8-2-3-9-27)17(11-19(14)23(24,25)26)13-32(30,31)21-12-16(22(28)29)6-7-18(21)15-4-5-15/h2-3,6-12,15H,4-5,13H2,1H3,(H,28,29)
InChIKeySGWWWTUMPCUNPL-UHFFFAOYSA-N
MW463.48 g/mol
LogP5.35
Rot. Bonds6

About 4-cyclopropyl-3-[[4-methyl-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid

4-cyclopropyl-3-[[4-methyl-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid (PubChem CID 167699404) has the molecular formula C23H20F3NO4S and a molecular weight of 463.48 g/mol. Its IUPAC name is 4-cyclopropyl-3-[[4-methyl-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-cyclopropyl-3-[[4-methyl-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
PubChem CID167699404
Molecular FormulaC23H20F3NO4S
Molecular Weight463.48 g/mol
Exact Mass463.11
IUPAC Name4-cyclopropyl-3-[[4-methyl-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
SMILESCc1cc(-n2cccc2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)cc1C(F)(F)F
InChIInChI=1S/C23H20F3NO4S/c1-14-10-20(27-8-2-3-9-27)17(11-19(14)23(24,25)26)13-32(30,31)21-12-16(22(28)29)6-7-18(21)15-4-5-15/h2-3,6-12,15H,4-5,13H2,1H3,(H,28,29)
InChIKeySGWWWTUMPCUNPL-UHFFFAOYSA-N
XLogP5.35
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.48
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-Ethylsulfonyl-2-[3-[3-propan-2-yl-8-(trifluoromethyl)quinolin-4-yl]phenyl]benzoic acid
CID 66586628
4-Fluoro-2-[2-[1-(4-fluorophenyl)-2-methyl-4-(3-methylsulfonylphenyl)pyrrol-3-yl]ethyl]benzoic acid
CID 68803052
2-Fluoro-3-[2-[1-(4-fluorophenyl)-2-methyl-4-(3-methylsulfonylphenyl)pyrrol-3-yl]ethyl]benzoic acid
CID 68806268
3-[2-[3-[2-(3,5-Difluorophenyl)sulfonylethyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid
CID 146907504
4-Cyclopropyl-3-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 155271200
4-Cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 155271215
4-Cyclopropyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 155271369
4-Cyclopropyl-3-[[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 155271459
4-Ethyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 155271568
4-Ethyl-3-[[2-(1-methylpyrrol-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 155271608
4-Ethyl-3-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 155271610
4-Ethyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 155271632

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[[4-methyl-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
The IUPAC name of 4-cyclopropyl-3-[[4-methyl-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid (CID 167699404) is 4-cyclopropyl-3-[[4-methyl-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid.
What is the SMILES notation for 4-cyclopropyl-3-[[4-methyl-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
The canonical SMILES for 4-cyclopropyl-3-[[4-methyl-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid is Cc1cc(-n2cccc2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)cc1C(F)(F)F.
What is the InChIKey of 4-cyclopropyl-3-[[4-methyl-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
The InChIKey is SGWWWTUMPCUNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3NO4S/c1-14-10-20(27-8-2-3-9-27)17(11-19(14)23(24,25)26)13-32(30,31)21-12-16(22(28)29)6-7-18(21)15-4-5-15/h2-3,6-12,15H,4-5,13H2,1H3,(H,28,29).
What are the key properties of 4-cyclopropyl-3-[[4-methyl-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
4-cyclopropyl-3-[[4-methyl-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid has a molecular weight of 463.48 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[[4-methyl-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid is sourced from PubChem (CID 167699404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).