(4-methylphenyl)sulfonyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-6-fluoro-8-methyl-4-oxo-7-[3-(propan-2-ylamino)azetidin-1-yl]quinoline-3-carboxylate

C29H28F3N5O5S — CID 87455504

About (4-methylphenyl)sulfonyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-6-fluoro-8-methyl-4-oxo-7-[3-(propan-2-ylamino)azetidin-1-yl]quinoline-3-carboxylate

(4-methylphenyl)sulfonyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-6-fluoro-8-methyl-4-oxo-7-[3-(propan-2-ylamino)azetidin-1-yl]quinoline-3-carboxylate (PubChem CID 87455504) has the molecular formula C29H28F3N5O5S and a molecular weight of 615.63 g/mol. Its IUPAC name is (4-methylphenyl)sulfonyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-6-fluoro-8-methyl-4-oxo-7-[3-(propan-2-ylamino)azetidin-1-yl]quinoline-3-carboxylate.

Molecular Properties

• Compound Name: (4-methylphenyl)sulfonyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-6-fluoro-8-methyl-4-oxo-7-[3-(propan-2-ylamino)azetidin-1-yl]quinoline-3-carboxylate
• PubChem CID: 87455504
• Molecular Formula: C29H28F3N5O5S
• Molecular Weight: 615.63 g/mol
• Exact Mass: 615.18
• IUPAC Name: (4-methylphenyl)sulfonyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-6-fluoro-8-methyl-4-oxo-7-[3-(propan-2-ylamino)azetidin-1-yl]quinoline-3-carboxylate
• SMILES: Cc1ccc(S(=O)(=O)OC(=O)c2cn(-c3nc(N)c(F)cc3F)c3c(C)c(N4CC(NC(C)C)C4)c(F)cc3c2=O)cc1
• InChI: InChI=1S/C29H28F3N5O5S/c1-14(2)34-17-11-36(12-17)25-16(4)24-19(9-21(25)30)26(38)20(13-37(24)28-23(32)10-22(31)27(33)35-28)29(39)42-43(40,41)18-7-5-15(3)6-8-18/h5-10,13-14,17,34H,11-12H2,1-4H3,(H2,33,35)
• InChIKey: OXVPLMSWUBTZHK-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 136.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.63
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)sulfonyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-6-fluoro-8-methyl-4-oxo-7-[3-(propan-2-ylamino)azetidin-1-yl]quinoline-3-carboxylate?

The IUPAC name of (4-methylphenyl)sulfonyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-6-fluoro-8-methyl-4-oxo-7-[3-(propan-2-ylamino)azetidin-1-yl]quinoline-3-carboxylate (CID 87455504) is (4-methylphenyl)sulfonyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-6-fluoro-8-methyl-4-oxo-7-[3-(propan-2-ylamino)azetidin-1-yl]quinoline-3-carboxylate.

What is the SMILES notation for (4-methylphenyl)sulfonyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-6-fluoro-8-methyl-4-oxo-7-[3-(propan-2-ylamino)azetidin-1-yl]quinoline-3-carboxylate?

The canonical SMILES for (4-methylphenyl)sulfonyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-6-fluoro-8-methyl-4-oxo-7-[3-(propan-2-ylamino)azetidin-1-yl]quinoline-3-carboxylate is Cc1ccc(S(=O)(=O)OC(=O)c2cn(-c3nc(N)c(F)cc3F)c3c(C)c(N4CC(NC(C)C)C4)c(F)cc3c2=O)cc1.

What is the InChIKey of (4-methylphenyl)sulfonyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-6-fluoro-8-methyl-4-oxo-7-[3-(propan-2-ylamino)azetidin-1-yl]quinoline-3-carboxylate?

The InChIKey is OXVPLMSWUBTZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N5O5S/c1-14(2)34-17-11-36(12-17)25-16(4)24-19(9-21(25)30)26(38)20(13-37(24)28-23(32)10-22(31)27(33)35-28)29(39)42-43(40,41)18-7-5-15(3)6-8-18/h5-10,13-14,17,34H,11-12H2,1-4H3,(H2,33,35).

What are the key properties of (4-methylphenyl)sulfonyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-6-fluoro-8-methyl-4-oxo-7-[3-(propan-2-ylamino)azetidin-1-yl]quinoline-3-carboxylate?

(4-methylphenyl)sulfonyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-6-fluoro-8-methyl-4-oxo-7-[3-(propan-2-ylamino)azetidin-1-yl]quinoline-3-carboxylate has a molecular weight of 615.63 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methylphenyl)sulfonyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-6-fluoro-8-methyl-4-oxo-7-[3-(propan-2-ylamino)azetidin-1-yl]quinoline-3-carboxylate is sourced from PubChem (CID 87455504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).