1-[5-[(4-fluorophenyl)methylsulfonylmethyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridin-8-yl]-2-hydroxyethanone

C19H20FNO6S — CID 58360306

IUPAC1-[5-[(4-fluorophenyl)methylsulfonylmethyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridin-8-yl]-2-hydroxyethanone
SMILESCC1(C)OCc2c(CS(=O)(=O)Cc3ccc(F)cc3)cnc(C(=O)CO)c2O1
InChIInChI=1S/C19H20FNO6S/c1-19(2)26-9-15-13(7-21-17(16(23)8-22)18(15)27-19)11-28(24,25)10-12-3-5-14(20)6-4-12/h3-7,22H,8-11H2,1-2H3
InChIKeyYHORWXZTELWRGW-UHFFFAOYSA-N
MW409.44 g/mol
LogP2.16
Rot. Bonds6

About 1-[5-[(4-fluorophenyl)methylsulfonylmethyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridin-8-yl]-2-hydroxyethanone

1-[5-[(4-fluorophenyl)methylsulfonylmethyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridin-8-yl]-2-hydroxyethanone (PubChem CID 58360306) has the molecular formula C19H20FNO6S and a molecular weight of 409.44 g/mol. Its IUPAC name is 1-[5-[(4-fluorophenyl)methylsulfonylmethyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridin-8-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[5-[(4-fluorophenyl)methylsulfonylmethyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridin-8-yl]-2-hydroxyethanone
PubChem CID58360306
Molecular FormulaC19H20FNO6S
Molecular Weight409.44 g/mol
Exact Mass409.10
IUPAC Name1-[5-[(4-fluorophenyl)methylsulfonylmethyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridin-8-yl]-2-hydroxyethanone
SMILESCC1(C)OCc2c(CS(=O)(=O)Cc3ccc(F)cc3)cnc(C(=O)CO)c2O1
InChIInChI=1S/C19H20FNO6S/c1-19(2)26-9-15-13(7-21-17(16(23)8-22)18(15)27-19)11-28(24,25)10-12-3-5-14(20)6-4-12/h3-7,22H,8-11H2,1-2H3
InChIKeyYHORWXZTELWRGW-UHFFFAOYSA-N
XLogP2.16
TPSA102.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(4-fluorophenyl)methylsulfonylmethyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylic acid
CID 67320117
5-[(4-fluorophenyl)methyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylic acid
CID 70799272
methyl 5-[(4-fluoroanilino)methyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate
CID 58360284
methyl 5-[(N-benzyl-4-fluoroanilino)methyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate
CID 44540662
methyl 5-[(4-fluorophenyl)-hydroxymethyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate
CID 67294267
5-[(4-fluorophenyl)-hydroxymethyl]-N-hydroxy-N,2,2-trimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxamide
CID 53327252
methyl 5-formyl-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate
CID 58360280
5-[(4-fluorophenyl)methylsulfonylmethyl]-4-(hydroxymethyl)pyridin-3-ol
CID 141326711
1-(4-fluorophenyl)-2-[5-hydroxy-6-(2-hydroxyacetyl)-4-(hydroxymethyl)-3-pyridinyl]ethanone
CID 58360304
methyl 5-(3-chloro-4-fluorobenzoyl)-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate
CID 67294308
5-[(4-fluorophenyl)methylsulfonyl]pentanoic acid
CID 82182690
1-[(4-fluorophenyl)methylsulfonylmethyl]-3-(methyldisulfanyl)benzene
CID 154664366

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-fluorophenyl)methylsulfonylmethyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridin-8-yl]-2-hydroxyethanone?
The IUPAC name of 1-[5-[(4-fluorophenyl)methylsulfonylmethyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridin-8-yl]-2-hydroxyethanone (CID 58360306) is 1-[5-[(4-fluorophenyl)methylsulfonylmethyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridin-8-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[5-[(4-fluorophenyl)methylsulfonylmethyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridin-8-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[5-[(4-fluorophenyl)methylsulfonylmethyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridin-8-yl]-2-hydroxyethanone is CC1(C)OCc2c(CS(=O)(=O)Cc3ccc(F)cc3)cnc(C(=O)CO)c2O1.
What is the InChIKey of 1-[5-[(4-fluorophenyl)methylsulfonylmethyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridin-8-yl]-2-hydroxyethanone?
The InChIKey is YHORWXZTELWRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO6S/c1-19(2)26-9-15-13(7-21-17(16(23)8-22)18(15)27-19)11-28(24,25)10-12-3-5-14(20)6-4-12/h3-7,22H,8-11H2,1-2H3.
What are the key properties of 1-[5-[(4-fluorophenyl)methylsulfonylmethyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridin-8-yl]-2-hydroxyethanone?
1-[5-[(4-fluorophenyl)methylsulfonylmethyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridin-8-yl]-2-hydroxyethanone has a molecular weight of 409.44 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-fluorophenyl)methylsulfonylmethyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridin-8-yl]-2-hydroxyethanone is sourced from PubChem (CID 58360306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).