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

C22H20F3NO4S — CID 167670592

IUPAC4-ethyl-3-[[4-methyl-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)c(C)cc1-n1cccc1
InChIInChI=1S/C22H20F3NO4S/c1-3-15-6-7-16(21(27)28)12-20(15)31(29,30)13-17-11-18(22(23,24)25)14(2)10-19(17)26-8-4-5-9-26/h4-12H,3,13H2,1-2H3,(H,27,28)
InChIKeyRAKRFEPGBDSOTE-UHFFFAOYSA-N
MW451.47 g/mol
LogP5.04
Rot. Bonds6

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

4-ethyl-3-[[4-methyl-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid (PubChem CID 167670592) has the molecular formula C22H20F3NO4S and a molecular weight of 451.47 g/mol. Its IUPAC name is 4-ethyl-3-[[4-methyl-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-ethyl-3-[[4-methyl-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
PubChem CID167670592
Molecular FormulaC22H20F3NO4S
Molecular Weight451.47 g/mol
Exact Mass451.11
IUPAC Name4-ethyl-3-[[4-methyl-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)c(C)cc1-n1cccc1
InChIInChI=1S/C22H20F3NO4S/c1-3-15-6-7-16(21(27)28)12-20(15)31(29,30)13-17-11-18(22(23,24)25)14(2)10-19(17)26-8-4-5-9-26/h4-12H,3,13H2,1-2H3,(H,27,28)
InChIKeyRAKRFEPGBDSOTE-UHFFFAOYSA-N
XLogP5.04
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.47
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[[4-methyl-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
The IUPAC name of 4-ethyl-3-[[4-methyl-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid (CID 167670592) is 4-ethyl-3-[[4-methyl-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid.
What is the SMILES notation for 4-ethyl-3-[[4-methyl-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
The canonical SMILES for 4-ethyl-3-[[4-methyl-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid is CCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)c(C)cc1-n1cccc1.
What is the InChIKey of 4-ethyl-3-[[4-methyl-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
The InChIKey is RAKRFEPGBDSOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO4S/c1-3-15-6-7-16(21(27)28)12-20(15)31(29,30)13-17-11-18(22(23,24)25)14(2)10-19(17)26-8-4-5-9-26/h4-12H,3,13H2,1-2H3,(H,27,28).
What are the key properties of 4-ethyl-3-[[4-methyl-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
4-ethyl-3-[[4-methyl-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid has a molecular weight of 451.47 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[[4-methyl-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid is sourced from PubChem (CID 167670592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).