N-[5-(5-amino-4-methyl-3-oxo-[1,4]oxazino[3,2-c]quinolin-9-yl)-2-chloro-3-pyridinyl]-2,4-difluorobenzenesulfonamide

C23H16ClF2N5O4S — CID 86294167

About N-[5-(5-amino-4-methyl-3-oxo-[1,4]oxazino[3,2-c]quinolin-9-yl)-2-chloro-3-pyridinyl]-2,4-difluorobenzenesulfonamide

N-[5-(5-amino-4-methyl-3-oxo-[1,4]oxazino[3,2-c]quinolin-9-yl)-2-chloro-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 86294167) has the molecular formula C23H16ClF2N5O4S and a molecular weight of 531.93 g/mol. Its IUPAC name is N-[5-(5-amino-4-methyl-3-oxo-[1,4]oxazino[3,2-c]quinolin-9-yl)-2-chloro-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[5-(5-amino-4-methyl-3-oxo-[1,4]oxazino[3,2-c]quinolin-9-yl)-2-chloro-3-pyridinyl]-2,4-difluorobenzenesulfonamide
• PubChem CID: 86294167
• Molecular Formula: C23H16ClF2N5O4S
• Molecular Weight: 531.93 g/mol
• Exact Mass: 531.06
• IUPAC Name: N-[5-(5-amino-4-methyl-3-oxo-[1,4]oxazino[3,2-c]quinolin-9-yl)-2-chloro-3-pyridinyl]-2,4-difluorobenzenesulfonamide
• SMILES: CN1C(=O)COc2c1c(N)nc1ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4F)c3)cc21
• InChI: InChI=1S/C23H16ClF2N5O4S/c1-31-19(32)10-35-21-14-6-11(2-4-16(14)29-23(27)20(21)31)12-7-17(22(24)28-9-12)30-36(33,34)18-5-3-13(25)8-15(18)26/h2-9,30H,10H2,1H3,(H2,27,29)
• InChIKey: SYACIVKNCOLIAG-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 127.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.93
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-(5-amino-4-methyl-3-oxo-[1,4]oxazino[3,2-c]quinolin-9-yl)-2-chloro-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

The IUPAC name of N-[5-(5-amino-4-methyl-3-oxo-[1,4]oxazino[3,2-c]quinolin-9-yl)-2-chloro-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 86294167) is N-[5-(5-amino-4-methyl-3-oxo-[1,4]oxazino[3,2-c]quinolin-9-yl)-2-chloro-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

What is the SMILES notation for N-[5-(5-amino-4-methyl-3-oxo-[1,4]oxazino[3,2-c]quinolin-9-yl)-2-chloro-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

The canonical SMILES for N-[5-(5-amino-4-methyl-3-oxo-[1,4]oxazino[3,2-c]quinolin-9-yl)-2-chloro-3-pyridinyl]-2,4-difluorobenzenesulfonamide is CN1C(=O)COc2c1c(N)nc1ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4F)c3)cc21.

What is the InChIKey of N-[5-(5-amino-4-methyl-3-oxo-[1,4]oxazino[3,2-c]quinolin-9-yl)-2-chloro-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

The InChIKey is SYACIVKNCOLIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF2N5O4S/c1-31-19(32)10-35-21-14-6-11(2-4-16(14)29-23(27)20(21)31)12-7-17(22(24)28-9-12)30-36(33,34)18-5-3-13(25)8-15(18)26/h2-9,30H,10H2,1H3,(H2,27,29).

What are the key properties of N-[5-(5-amino-4-methyl-3-oxo-[1,4]oxazino[3,2-c]quinolin-9-yl)-2-chloro-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

N-[5-(5-amino-4-methyl-3-oxo-[1,4]oxazino[3,2-c]quinolin-9-yl)-2-chloro-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 531.93 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(5-amino-4-methyl-3-oxo-[1,4]oxazino[3,2-c]quinolin-9-yl)-2-chloro-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 86294167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).