2-(4-methylphenyl)sulfonylethyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate

C26H20ClF3N2O4S — CID 68656318

IUPAC2-(4-methylphenyl)sulfonylethyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate
SMILESCc1ccc(S(=O)(=O)CCOC(=O)c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)cc1
InChIInChI=1S/C26H20ClF3N2O4S/c1-17-6-12-20(13-7-17)37(34,35)15-14-36-25(33)19-10-8-18(9-11-19)23-16-24(26(28,29)30)31-32(23)22-5-3-2-4-21(22)27/h2-13,16H,14-15H2,1H3
InChIKeyPXEMRGDQGUYEIR-UHFFFAOYSA-N
MW548.97 g/mol
LogP6.15
Rot. Bonds7

About 2-(4-methylphenyl)sulfonylethyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate

2-(4-methylphenyl)sulfonylethyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate (PubChem CID 68656318) has the molecular formula C26H20ClF3N2O4S and a molecular weight of 548.97 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonylethyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonylethyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate
PubChem CID68656318
Molecular FormulaC26H20ClF3N2O4S
Molecular Weight548.97 g/mol
Exact Mass548.08
IUPAC Name2-(4-methylphenyl)sulfonylethyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate
SMILESCc1ccc(S(=O)(=O)CCOC(=O)c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)cc1
InChIInChI=1S/C26H20ClF3N2O4S/c1-17-6-12-20(13-7-17)37(34,35)15-14-36-25(33)19-10-8-18(9-11-19)23-16-24(26(28,29)30)31-32(23)22-5-3-2-4-21(22)27/h2-13,16H,14-15H2,1H3
InChIKeyPXEMRGDQGUYEIR-UHFFFAOYSA-N
XLogP6.15
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.97
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonylethyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate?
The IUPAC name of 2-(4-methylphenyl)sulfonylethyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate (CID 68656318) is 2-(4-methylphenyl)sulfonylethyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate.
What is the SMILES notation for 2-(4-methylphenyl)sulfonylethyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate?
The canonical SMILES for 2-(4-methylphenyl)sulfonylethyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate is Cc1ccc(S(=O)(=O)CCOC(=O)c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonylethyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate?
The InChIKey is PXEMRGDQGUYEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF3N2O4S/c1-17-6-12-20(13-7-17)37(34,35)15-14-36-25(33)19-10-8-18(9-11-19)23-16-24(26(28,29)30)31-32(23)22-5-3-2-4-21(22)27/h2-13,16H,14-15H2,1H3.
What are the key properties of 2-(4-methylphenyl)sulfonylethyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate?
2-(4-methylphenyl)sulfonylethyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate has a molecular weight of 548.97 g/mol, XLogP of 6.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonylethyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate is sourced from PubChem (CID 68656318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).