5-(1,1-dioxothiazinan-2-yl)-N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-1,6-naphthyridine-7-carboxamide

C21H21FN4O5S2 — CID 139987344

IUPAC5-(1,1-dioxothiazinan-2-yl)-N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-1,6-naphthyridine-7-carboxamide
SMILESCS(=O)(=O)c1cc(F)ccc1CNC(=O)c1cc2ncccc2c(N2CCCCS2(=O)=O)n1
InChIInChI=1S/C21H21FN4O5S2/c1-32(28,29)19-11-15(22)7-6-14(19)13-24-21(27)18-12-17-16(5-4-8-23-17)20(25-18)26-9-2-3-10-33(26,30)31/h4-8,11-12H,2-3,9-10,13H2,1H3,(H,24,27)
InChIKeyMTVGYLSQUFEUFH-UHFFFAOYSA-N
MW492.55 g/mol
LogP2.03
Rot. Bonds5

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

5-(1,1-dioxothiazinan-2-yl)-N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-1,6-naphthyridine-7-carboxamide (PubChem CID 139987344) has the molecular formula C21H21FN4O5S2 and a molecular weight of 492.55 g/mol. Its IUPAC name is 5-(1,1-dioxothiazinan-2-yl)-N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-1,6-naphthyridine-7-carboxamide.

Molecular Properties

Compound Name5-(1,1-dioxothiazinan-2-yl)-N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-1,6-naphthyridine-7-carboxamide
PubChem CID139987344
Molecular FormulaC21H21FN4O5S2
Molecular Weight492.55 g/mol
Exact Mass492.09
IUPAC Name5-(1,1-dioxothiazinan-2-yl)-N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-1,6-naphthyridine-7-carboxamide
SMILESCS(=O)(=O)c1cc(F)ccc1CNC(=O)c1cc2ncccc2c(N2CCCCS2(=O)=O)n1
InChIInChI=1S/C21H21FN4O5S2/c1-32(28,29)19-11-15(22)7-6-14(19)13-24-21(27)18-12-17-16(5-4-8-23-17)20(25-18)26-9-2-3-10-33(26,30)31/h4-8,11-12H,2-3,9-10,13H2,1H3,(H,24,27)
InChIKeyMTVGYLSQUFEUFH-UHFFFAOYSA-N
XLogP2.03
TPSA126.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1-dioxothiazinan-2-yl)-N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-1,6-naphthyridine-7-carboxamide?
The IUPAC name of 5-(1,1-dioxothiazinan-2-yl)-N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-1,6-naphthyridine-7-carboxamide (CID 139987344) is 5-(1,1-dioxothiazinan-2-yl)-N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-1,6-naphthyridine-7-carboxamide.
What is the SMILES notation for 5-(1,1-dioxothiazinan-2-yl)-N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-1,6-naphthyridine-7-carboxamide?
The canonical SMILES for 5-(1,1-dioxothiazinan-2-yl)-N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-1,6-naphthyridine-7-carboxamide is CS(=O)(=O)c1cc(F)ccc1CNC(=O)c1cc2ncccc2c(N2CCCCS2(=O)=O)n1.
What is the InChIKey of 5-(1,1-dioxothiazinan-2-yl)-N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-1,6-naphthyridine-7-carboxamide?
The InChIKey is MTVGYLSQUFEUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O5S2/c1-32(28,29)19-11-15(22)7-6-14(19)13-24-21(27)18-12-17-16(5-4-8-23-17)20(25-18)26-9-2-3-10-33(26,30)31/h4-8,11-12H,2-3,9-10,13H2,1H3,(H,24,27).
What are the key properties of 5-(1,1-dioxothiazinan-2-yl)-N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-1,6-naphthyridine-7-carboxamide?
5-(1,1-dioxothiazinan-2-yl)-N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-1,6-naphthyridine-7-carboxamide has a molecular weight of 492.55 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-dioxothiazinan-2-yl)-N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-1,6-naphthyridine-7-carboxamide is sourced from PubChem (CID 139987344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).