3-fluoro-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]benzenesulfonamide

C18H20FN3O5S — CID 118624611

IUPAC3-fluoro-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]benzenesulfonamide
SMILESCC(C)N1CCn2c(CNS(=O)(=O)c3cccc(F)c3)cc(=O)c(O)c2C1=O
InChIInChI=1S/C18H20FN3O5S/c1-11(2)21-6-7-22-13(9-15(23)17(24)16(22)18(21)25)10-20-28(26,27)14-5-3-4-12(19)8-14/h3-5,8-9,11,20,24H,6-7,10H2,1-2H3
InChIKeySEMQPDCFKUHLIN-UHFFFAOYSA-N
MW409.44 g/mol
LogP1.04
Rot. Bonds5

About 3-fluoro-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]benzenesulfonamide

3-fluoro-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]benzenesulfonamide (PubChem CID 118624611) has the molecular formula C18H20FN3O5S and a molecular weight of 409.44 g/mol. Its IUPAC name is 3-fluoro-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]benzenesulfonamide
PubChem CID118624611
Molecular FormulaC18H20FN3O5S
Molecular Weight409.44 g/mol
Exact Mass409.11
IUPAC Name3-fluoro-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]benzenesulfonamide
SMILESCC(C)N1CCn2c(CNS(=O)(=O)c3cccc(F)c3)cc(=O)c(O)c2C1=O
InChIInChI=1S/C18H20FN3O5S/c1-11(2)21-6-7-22-13(9-15(23)17(24)16(22)18(21)25)10-20-28(26,27)14-5-3-4-12(19)8-14/h3-5,8-9,11,20,24H,6-7,10H2,1-2H3
InChIKeySEMQPDCFKUHLIN-UHFFFAOYSA-N
XLogP1.04
TPSA108.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-fluoro-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]benzenesulfonamide (CID 118624611) is 3-fluoro-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]benzenesulfonamide is CC(C)N1CCn2c(CNS(=O)(=O)c3cccc(F)c3)cc(=O)c(O)c2C1=O.
What is the InChIKey of 3-fluoro-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]benzenesulfonamide?
The InChIKey is SEMQPDCFKUHLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O5S/c1-11(2)21-6-7-22-13(9-15(23)17(24)16(22)18(21)25)10-20-28(26,27)14-5-3-4-12(19)8-14/h3-5,8-9,11,20,24H,6-7,10H2,1-2H3.
What are the key properties of 3-fluoro-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]benzenesulfonamide?
3-fluoro-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]benzenesulfonamide has a molecular weight of 409.44 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 118624611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).