3-(2,2-difluoroethyl)-5-ethenyl-1-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzimidazol-2-one;ethane

C25H32F2N2O5S — CID 142292106

IUPAC3-(2,2-difluoroethyl)-5-ethenyl-1-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzimidazol-2-one;ethane
SMILESC=Cc1ccc2c(c1)n(CC(F)F)c(=O)n2C(CS(C)(=O)=O)c1ccc(OC)c(OCC)c1.CC
InChIInChI=1S/C23H26F2N2O5S.C2H6/c1-5-15-7-9-17-18(11-15)26(13-22(24)25)23(28)27(17)19(14-33(4,29)30)16-8-10-20(31-3)21(12-16)32-6-2;1-2/h5,7-12,19,22H,1,6,13-14H2,2-4H3;1-2H3
InChIKeyMKPDLHBYVGCETI-UHFFFAOYSA-N
MW510.60 g/mol
LogP4.78
Rot. Bonds10

About 3-(2,2-difluoroethyl)-5-ethenyl-1-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzimidazol-2-one;ethane

3-(2,2-difluoroethyl)-5-ethenyl-1-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzimidazol-2-one;ethane (PubChem CID 142292106) has the molecular formula C25H32F2N2O5S and a molecular weight of 510.60 g/mol. Its IUPAC name is 3-(2,2-difluoroethyl)-5-ethenyl-1-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzimidazol-2-one;ethane.

Molecular Properties

Compound Name3-(2,2-difluoroethyl)-5-ethenyl-1-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzimidazol-2-one;ethane
PubChem CID142292106
Molecular FormulaC25H32F2N2O5S
Molecular Weight510.60 g/mol
Exact Mass510.20
IUPAC Name3-(2,2-difluoroethyl)-5-ethenyl-1-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzimidazol-2-one;ethane
SMILESC=Cc1ccc2c(c1)n(CC(F)F)c(=O)n2C(CS(C)(=O)=O)c1ccc(OC)c(OCC)c1.CC
InChIInChI=1S/C23H26F2N2O5S.C2H6/c1-5-15-7-9-17-18(11-15)26(13-22(24)25)23(28)27(17)19(14-33(4,29)30)16-8-10-20(31-3)21(12-16)32-6-2;1-2/h5,7-12,19,22H,1,6,13-14H2,2-4H3;1-2H3
InChIKeyMKPDLHBYVGCETI-UHFFFAOYSA-N
XLogP4.78
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.60
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethyl)-5-ethenyl-1-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzimidazol-2-one;ethane?
The IUPAC name of 3-(2,2-difluoroethyl)-5-ethenyl-1-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzimidazol-2-one;ethane (CID 142292106) is 3-(2,2-difluoroethyl)-5-ethenyl-1-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzimidazol-2-one;ethane.
What is the SMILES notation for 3-(2,2-difluoroethyl)-5-ethenyl-1-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzimidazol-2-one;ethane?
The canonical SMILES for 3-(2,2-difluoroethyl)-5-ethenyl-1-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzimidazol-2-one;ethane is C=Cc1ccc2c(c1)n(CC(F)F)c(=O)n2C(CS(C)(=O)=O)c1ccc(OC)c(OCC)c1.CC.
What is the InChIKey of 3-(2,2-difluoroethyl)-5-ethenyl-1-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzimidazol-2-one;ethane?
The InChIKey is MKPDLHBYVGCETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N2O5S.C2H6/c1-5-15-7-9-17-18(11-15)26(13-22(24)25)23(28)27(17)19(14-33(4,29)30)16-8-10-20(31-3)21(12-16)32-6-2;1-2/h5,7-12,19,22H,1,6,13-14H2,2-4H3;1-2H3.
What are the key properties of 3-(2,2-difluoroethyl)-5-ethenyl-1-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzimidazol-2-one;ethane?
3-(2,2-difluoroethyl)-5-ethenyl-1-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzimidazol-2-one;ethane has a molecular weight of 510.60 g/mol, XLogP of 4.78, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethyl)-5-ethenyl-1-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzimidazol-2-one;ethane is sourced from PubChem (CID 142292106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).