2-methyl-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-3-(trifluoromethyl)pyridine;methylsulfonylbenzene

C26H26F3NO4S2 — CID 67744447

IUPAC2-methyl-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-3-(trifluoromethyl)pyridine;methylsulfonylbenzene
SMILESCS(=O)(=O)c1ccccc1.Cc1ncc(C2=C(c3ccc(S(C)(=O)=O)cc3)CCC2)cc1C(F)(F)F
InChIInChI=1S/C19H18F3NO2S.C7H8O2S/c1-12-18(19(20,21)22)10-14(11-23-12)17-5-3-4-16(17)13-6-8-15(9-7-13)26(2,24)25;1-10(8,9)7-5-3-2-4-6-7/h6-11H,3-5H2,1-2H3;2-6H,1H3
InChIKeyDAVVMPPLAWCTOO-UHFFFAOYSA-N
MW537.63 g/mol
LogP6.00
Rot. Bonds4

About 2-methyl-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-3-(trifluoromethyl)pyridine;methylsulfonylbenzene

2-methyl-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-3-(trifluoromethyl)pyridine;methylsulfonylbenzene (PubChem CID 67744447) has the molecular formula C26H26F3NO4S2 and a molecular weight of 537.63 g/mol. Its IUPAC name is 2-methyl-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-3-(trifluoromethyl)pyridine;methylsulfonylbenzene.

Molecular Properties

Compound Name2-methyl-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-3-(trifluoromethyl)pyridine;methylsulfonylbenzene
PubChem CID67744447
Molecular FormulaC26H26F3NO4S2
Molecular Weight537.63 g/mol
Exact Mass537.13
IUPAC Name2-methyl-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-3-(trifluoromethyl)pyridine;methylsulfonylbenzene
SMILESCS(=O)(=O)c1ccccc1.Cc1ncc(C2=C(c3ccc(S(C)(=O)=O)cc3)CCC2)cc1C(F)(F)F
InChIInChI=1S/C19H18F3NO2S.C7H8O2S/c1-12-18(19(20,21)22)10-14(11-23-12)17-5-3-4-16(17)13-6-8-15(9-7-13)26(2,24)25;1-10(8,9)7-5-3-2-4-6-7/h6-11H,3-5H2,1-2H3;2-6H,1H3
InChIKeyDAVVMPPLAWCTOO-UHFFFAOYSA-N
XLogP6.00
TPSA81.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.63
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-3-(trifluoromethyl)pyridine;methylsulfonylbenzene?
The IUPAC name of 2-methyl-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-3-(trifluoromethyl)pyridine;methylsulfonylbenzene (CID 67744447) is 2-methyl-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-3-(trifluoromethyl)pyridine;methylsulfonylbenzene.
What is the SMILES notation for 2-methyl-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-3-(trifluoromethyl)pyridine;methylsulfonylbenzene?
The canonical SMILES for 2-methyl-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-3-(trifluoromethyl)pyridine;methylsulfonylbenzene is CS(=O)(=O)c1ccccc1.Cc1ncc(C2=C(c3ccc(S(C)(=O)=O)cc3)CCC2)cc1C(F)(F)F.
What is the InChIKey of 2-methyl-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-3-(trifluoromethyl)pyridine;methylsulfonylbenzene?
The InChIKey is DAVVMPPLAWCTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO2S.C7H8O2S/c1-12-18(19(20,21)22)10-14(11-23-12)17-5-3-4-16(17)13-6-8-15(9-7-13)26(2,24)25;1-10(8,9)7-5-3-2-4-6-7/h6-11H,3-5H2,1-2H3;2-6H,1H3.
What are the key properties of 2-methyl-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-3-(trifluoromethyl)pyridine;methylsulfonylbenzene?
2-methyl-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-3-(trifluoromethyl)pyridine;methylsulfonylbenzene has a molecular weight of 537.63 g/mol, XLogP of 6.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-3-(trifluoromethyl)pyridine;methylsulfonylbenzene is sourced from PubChem (CID 67744447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).