5-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-3-(difluoromethoxy)-1-methylpyridin-2-one

C19H21F2NO5S — CID 118022452

IUPAC5-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-3-(difluoromethoxy)-1-methylpyridin-2-one
SMILESCCS(=O)(=O)c1ccc(OCC2CC2)c(-c2cc(OC(F)F)c(=O)n(C)c2)c1
InChIInChI=1S/C19H21F2NO5S/c1-3-28(24,25)14-6-7-16(26-11-12-4-5-12)15(9-14)13-8-17(27-19(20)21)18(23)22(2)10-13/h6-10,12,19H,3-5,11H2,1-2H3
InChIKeyAHWSFPPGWKYUPI-UHFFFAOYSA-N
MW413.44 g/mol
LogP3.24
Rot. Bonds8

About 5-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-3-(difluoromethoxy)-1-methylpyridin-2-one

5-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-3-(difluoromethoxy)-1-methylpyridin-2-one (PubChem CID 118022452) has the molecular formula C19H21F2NO5S and a molecular weight of 413.44 g/mol. Its IUPAC name is 5-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-3-(difluoromethoxy)-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-3-(difluoromethoxy)-1-methylpyridin-2-one
PubChem CID118022452
Molecular FormulaC19H21F2NO5S
Molecular Weight413.44 g/mol
Exact Mass413.11
IUPAC Name5-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-3-(difluoromethoxy)-1-methylpyridin-2-one
SMILESCCS(=O)(=O)c1ccc(OCC2CC2)c(-c2cc(OC(F)F)c(=O)n(C)c2)c1
InChIInChI=1S/C19H21F2NO5S/c1-3-28(24,25)14-6-7-16(26-11-12-4-5-12)15(9-14)13-8-17(27-19(20)21)18(23)22(2)10-13/h6-10,12,19H,3-5,11H2,1-2H3
InChIKeyAHWSFPPGWKYUPI-UHFFFAOYSA-N
XLogP3.24
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-3-(difluoromethoxy)-1-methylpyridin-2-one?
The IUPAC name of 5-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-3-(difluoromethoxy)-1-methylpyridin-2-one (CID 118022452) is 5-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-3-(difluoromethoxy)-1-methylpyridin-2-one.
What is the SMILES notation for 5-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-3-(difluoromethoxy)-1-methylpyridin-2-one?
The canonical SMILES for 5-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-3-(difluoromethoxy)-1-methylpyridin-2-one is CCS(=O)(=O)c1ccc(OCC2CC2)c(-c2cc(OC(F)F)c(=O)n(C)c2)c1.
What is the InChIKey of 5-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-3-(difluoromethoxy)-1-methylpyridin-2-one?
The InChIKey is AHWSFPPGWKYUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2NO5S/c1-3-28(24,25)14-6-7-16(26-11-12-4-5-12)15(9-14)13-8-17(27-19(20)21)18(23)22(2)10-13/h6-10,12,19H,3-5,11H2,1-2H3.
What are the key properties of 5-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-3-(difluoromethoxy)-1-methylpyridin-2-one?
5-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-3-(difluoromethoxy)-1-methylpyridin-2-one has a molecular weight of 413.44 g/mol, XLogP of 3.24, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-3-(difluoromethoxy)-1-methylpyridin-2-one is sourced from PubChem (CID 118022452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).