N-[6-(4-fluorophenyl)sulfanyl-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide

C21H22FNO5S — CID 18888058

IUPACN-[6-(4-fluorophenyl)sulfanyl-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
SMILESCC(=O)NC1C(Sc2ccc(F)cc2)OC2COC(c3ccccc3)OC2C1O
InChIInChI=1S/C21H22FNO5S/c1-12(24)23-17-18(25)19-16(11-26-20(28-19)13-5-3-2-4-6-13)27-21(17)29-15-9-7-14(22)8-10-15/h2-10,16-21,25H,11H2,1H3,(H,23,24)
InChIKeyIPKRSKRHOGDKPZ-UHFFFAOYSA-N
MW419.47 g/mol
LogP2.62
Rot. Bonds4

About N-[6-(4-fluorophenyl)sulfanyl-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide

N-[6-(4-fluorophenyl)sulfanyl-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide (PubChem CID 18888058) has the molecular formula C21H22FNO5S and a molecular weight of 419.47 g/mol. Its IUPAC name is N-[6-(4-fluorophenyl)sulfanyl-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide.

Molecular Properties

Compound NameN-[6-(4-fluorophenyl)sulfanyl-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
PubChem CID18888058
Molecular FormulaC21H22FNO5S
Molecular Weight419.47 g/mol
Exact Mass419.12
IUPAC NameN-[6-(4-fluorophenyl)sulfanyl-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
SMILESCC(=O)NC1C(Sc2ccc(F)cc2)OC2COC(c3ccccc3)OC2C1O
InChIInChI=1S/C21H22FNO5S/c1-12(24)23-17-18(25)19-16(11-26-20(28-19)13-5-3-2-4-6-13)27-21(17)29-15-9-7-14(22)8-10-15/h2-10,16-21,25H,11H2,1H3,(H,23,24)
InChIKeyIPKRSKRHOGDKPZ-UHFFFAOYSA-N
XLogP2.62
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-(4-fluorophenyl)sulfanyl-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?
The IUPAC name of N-[6-(4-fluorophenyl)sulfanyl-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide (CID 18888058) is N-[6-(4-fluorophenyl)sulfanyl-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide.
What is the SMILES notation for N-[6-(4-fluorophenyl)sulfanyl-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?
The canonical SMILES for N-[6-(4-fluorophenyl)sulfanyl-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide is CC(=O)NC1C(Sc2ccc(F)cc2)OC2COC(c3ccccc3)OC2C1O.
What is the InChIKey of N-[6-(4-fluorophenyl)sulfanyl-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?
The InChIKey is IPKRSKRHOGDKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO5S/c1-12(24)23-17-18(25)19-16(11-26-20(28-19)13-5-3-2-4-6-13)27-21(17)29-15-9-7-14(22)8-10-15/h2-10,16-21,25H,11H2,1H3,(H,23,24).
What are the key properties of N-[6-(4-fluorophenyl)sulfanyl-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?
N-[6-(4-fluorophenyl)sulfanyl-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide has a molecular weight of 419.47 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-fluorophenyl)sulfanyl-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide is sourced from PubChem (CID 18888058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).