2-fluoro-N-methyl-N-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)oxyphenyl]benzenesulfonamide

C21H15FN4O6S — CID 55544813

IUPAC2-fluoro-N-methyl-N-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)oxyphenyl]benzenesulfonamide
SMILESCN(c1ccc(Oc2nc3ccccn3c(=O)c2[N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1F
InChIInChI=1S/C21H15FN4O6S/c1-24(33(30,31)17-7-3-2-6-16(17)22)14-9-11-15(12-10-14)32-20-19(26(28)29)21(27)25-13-5-4-8-18(25)23-20/h2-13H,1H3
InChIKeyKRBWODZLCVOLIN-UHFFFAOYSA-N
MW470.44 g/mol
LogP3.36
Rot. Bonds6

About 2-fluoro-N-methyl-N-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)oxyphenyl]benzenesulfonamide

2-fluoro-N-methyl-N-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)oxyphenyl]benzenesulfonamide (PubChem CID 55544813) has the molecular formula C21H15FN4O6S and a molecular weight of 470.44 g/mol. Its IUPAC name is 2-fluoro-N-methyl-N-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)oxyphenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-methyl-N-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)oxyphenyl]benzenesulfonamide
PubChem CID55544813
Molecular FormulaC21H15FN4O6S
Molecular Weight470.44 g/mol
Exact Mass470.07
IUPAC Name2-fluoro-N-methyl-N-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)oxyphenyl]benzenesulfonamide
SMILESCN(c1ccc(Oc2nc3ccccn3c(=O)c2[N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1F
InChIInChI=1S/C21H15FN4O6S/c1-24(33(30,31)17-7-3-2-6-16(17)22)14-9-11-15(12-10-14)32-20-19(26(28)29)21(27)25-13-5-4-8-18(25)23-20/h2-13H,1H3
InChIKeyKRBWODZLCVOLIN-UHFFFAOYSA-N
XLogP3.36
TPSA124.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.44
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-methyl-N-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)oxyphenyl]benzenesulfonamide?
The IUPAC name of 2-fluoro-N-methyl-N-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)oxyphenyl]benzenesulfonamide (CID 55544813) is 2-fluoro-N-methyl-N-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)oxyphenyl]benzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-methyl-N-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)oxyphenyl]benzenesulfonamide?
The canonical SMILES for 2-fluoro-N-methyl-N-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)oxyphenyl]benzenesulfonamide is CN(c1ccc(Oc2nc3ccccn3c(=O)c2[N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-methyl-N-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)oxyphenyl]benzenesulfonamide?
The InChIKey is KRBWODZLCVOLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN4O6S/c1-24(33(30,31)17-7-3-2-6-16(17)22)14-9-11-15(12-10-14)32-20-19(26(28)29)21(27)25-13-5-4-8-18(25)23-20/h2-13H,1H3.
What are the key properties of 2-fluoro-N-methyl-N-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)oxyphenyl]benzenesulfonamide?
2-fluoro-N-methyl-N-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)oxyphenyl]benzenesulfonamide has a molecular weight of 470.44 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-methyl-N-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)oxyphenyl]benzenesulfonamide is sourced from PubChem (CID 55544813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).