5-(1,1-dioxothiazinan-2-yl)-N-[[4-fluoro-2-(methylsulfamoyl)phenyl]methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide

C21H22FN5O6S2 — CID 16728076

IUPAC5-(1,1-dioxothiazinan-2-yl)-N-[[4-fluoro-2-(methylsulfamoyl)phenyl]methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide
SMILESCNS(=O)(=O)c1cc(F)ccc1CNC(=O)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O
InChIInChI=1S/C21H22FN5O6S2/c1-23-35(32,33)16-11-14(22)7-6-13(16)12-25-21(29)18-19(28)17-15(5-4-8-24-17)20(26-18)27-9-2-3-10-34(27,30)31/h4-8,11,23,28H,2-3,9-10,12H2,1H3,(H,25,29)
InChIKeyMDXLFERPCWCEQE-UHFFFAOYSA-N
MW523.57 g/mol
LogP1.24
Rot. Bonds6

About 5-(1,1-dioxothiazinan-2-yl)-N-[[4-fluoro-2-(methylsulfamoyl)phenyl]methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide

5-(1,1-dioxothiazinan-2-yl)-N-[[4-fluoro-2-(methylsulfamoyl)phenyl]methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide (PubChem CID 16728076) has the molecular formula C21H22FN5O6S2 and a molecular weight of 523.57 g/mol. Its IUPAC name is 5-(1,1-dioxothiazinan-2-yl)-N-[[4-fluoro-2-(methylsulfamoyl)phenyl]methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide.

Molecular Properties

Compound Name5-(1,1-dioxothiazinan-2-yl)-N-[[4-fluoro-2-(methylsulfamoyl)phenyl]methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide
PubChem CID16728076
Molecular FormulaC21H22FN5O6S2
Molecular Weight523.57 g/mol
Exact Mass523.10
IUPAC Name5-(1,1-dioxothiazinan-2-yl)-N-[[4-fluoro-2-(methylsulfamoyl)phenyl]methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide
SMILESCNS(=O)(=O)c1cc(F)ccc1CNC(=O)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O
InChIInChI=1S/C21H22FN5O6S2/c1-23-35(32,33)16-11-14(22)7-6-13(16)12-25-21(29)18-19(28)17-15(5-4-8-24-17)20(26-18)27-9-2-3-10-34(27,30)31/h4-8,11,23,28H,2-3,9-10,12H2,1H3,(H,25,29)
InChIKeyMDXLFERPCWCEQE-UHFFFAOYSA-N
XLogP1.24
TPSA158.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.57
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1-dioxothiazinan-2-yl)-N-[[4-fluoro-2-(methylsulfamoyl)phenyl]methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide?
The IUPAC name of 5-(1,1-dioxothiazinan-2-yl)-N-[[4-fluoro-2-(methylsulfamoyl)phenyl]methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide (CID 16728076) is 5-(1,1-dioxothiazinan-2-yl)-N-[[4-fluoro-2-(methylsulfamoyl)phenyl]methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide.
What is the SMILES notation for 5-(1,1-dioxothiazinan-2-yl)-N-[[4-fluoro-2-(methylsulfamoyl)phenyl]methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide?
The canonical SMILES for 5-(1,1-dioxothiazinan-2-yl)-N-[[4-fluoro-2-(methylsulfamoyl)phenyl]methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide is CNS(=O)(=O)c1cc(F)ccc1CNC(=O)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O.
What is the InChIKey of 5-(1,1-dioxothiazinan-2-yl)-N-[[4-fluoro-2-(methylsulfamoyl)phenyl]methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide?
The InChIKey is MDXLFERPCWCEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O6S2/c1-23-35(32,33)16-11-14(22)7-6-13(16)12-25-21(29)18-19(28)17-15(5-4-8-24-17)20(26-18)27-9-2-3-10-34(27,30)31/h4-8,11,23,28H,2-3,9-10,12H2,1H3,(H,25,29).
What are the key properties of 5-(1,1-dioxothiazinan-2-yl)-N-[[4-fluoro-2-(methylsulfamoyl)phenyl]methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide?
5-(1,1-dioxothiazinan-2-yl)-N-[[4-fluoro-2-(methylsulfamoyl)phenyl]methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide has a molecular weight of 523.57 g/mol, XLogP of 1.24, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-dioxothiazinan-2-yl)-N-[[4-fluoro-2-(methylsulfamoyl)phenyl]methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide is sourced from PubChem (CID 16728076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).