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

C21H18F3NO4S — CID 167606752

IUPAC4-ethyl-3-[[2-(1H-pyrrol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-c1ccc[nH]1
InChIInChI=1S/C21H18F3NO4S/c1-2-13-5-6-14(20(26)27)11-19(13)30(28,29)12-15-10-16(21(22,23)24)7-8-17(15)18-4-3-9-25-18/h3-11,25H,2,12H2,1H3,(H,26,27)
InChIKeyKMHKZRLDWWAMMU-UHFFFAOYSA-N
MW437.44 g/mol
LogP4.93
Rot. Bonds6

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

4-ethyl-3-[[2-(1H-pyrrol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid (PubChem CID 167606752) has the molecular formula C21H18F3NO4S and a molecular weight of 437.44 g/mol. Its IUPAC name is 4-ethyl-3-[[2-(1H-pyrrol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-ethyl-3-[[2-(1H-pyrrol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
PubChem CID167606752
Molecular FormulaC21H18F3NO4S
Molecular Weight437.44 g/mol
Exact Mass437.09
IUPAC Name4-ethyl-3-[[2-(1H-pyrrol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-c1ccc[nH]1
InChIInChI=1S/C21H18F3NO4S/c1-2-13-5-6-14(20(26)27)11-19(13)30(28,29)12-15-10-16(21(22,23)24)7-8-17(15)18-4-3-9-25-18/h3-11,25H,2,12H2,1H3,(H,26,27)
InChIKeyKMHKZRLDWWAMMU-UHFFFAOYSA-N
XLogP4.93
TPSA87.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

US20240002339, Example 46
CID 171034155
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3-Methyl-4-[[3-phenylpropyl-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]amino]methyl]benzoic acid
CID 66978844
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CID 68803052
2-Fluoro-3-[2-[1-(4-fluorophenyl)-2-methyl-4-(3-methylsulfonylphenyl)pyrrol-3-yl]ethyl]benzoic acid
CID 68806268
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CID 90004149
3-Methyl-4-[[1-phenylpropyl-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]amino]methyl]benzoic acid
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1-(Benzenesulfonyl)-3-[2-ethyl-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid
CID 141389086
ethene;2-ethyl-5-methylbenzoic acid;formaldehyde;N-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanamine
CID 143162955
methyl 4-ethyl-3-[[2-(1H-pyrrol-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 155271570
4-Ethyl-3-[[2-(1-methylpyrrol-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 155271608

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[[2-(1H-pyrrol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
The IUPAC name of 4-ethyl-3-[[2-(1H-pyrrol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid (CID 167606752) is 4-ethyl-3-[[2-(1H-pyrrol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid.
What is the SMILES notation for 4-ethyl-3-[[2-(1H-pyrrol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
The canonical SMILES for 4-ethyl-3-[[2-(1H-pyrrol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid is CCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-c1ccc[nH]1.
What is the InChIKey of 4-ethyl-3-[[2-(1H-pyrrol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
The InChIKey is KMHKZRLDWWAMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO4S/c1-2-13-5-6-14(20(26)27)11-19(13)30(28,29)12-15-10-16(21(22,23)24)7-8-17(15)18-4-3-9-25-18/h3-11,25H,2,12H2,1H3,(H,26,27).
What are the key properties of 4-ethyl-3-[[2-(1H-pyrrol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
4-ethyl-3-[[2-(1H-pyrrol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid has a molecular weight of 437.44 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[[2-(1H-pyrrol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid is sourced from PubChem (CID 167606752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).