N-[2-chloro-6-(difluoromethylsulfinyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-oxidoquinoline-7-carboxamide

C20H9ClF9N2O3S- — CID 151228733

About N-[2-chloro-6-(difluoromethylsulfinyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-oxidoquinoline-7-carboxamide

N-[2-chloro-6-(difluoromethylsulfinyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-oxidoquinoline-7-carboxamide (PubChem CID 151228733) has the molecular formula C20H9ClF9N2O3S- and a molecular weight of 563.81 g/mol. Its IUPAC name is N-[2-chloro-6-(difluoromethylsulfinyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-oxidoquinoline-7-carboxamide.

Molecular Properties

• Compound Name: N-[2-chloro-6-(difluoromethylsulfinyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-oxidoquinoline-7-carboxamide
• PubChem CID: 151228733
• Molecular Formula: C20H9ClF9N2O3S-
• Molecular Weight: 563.81 g/mol
• Exact Mass: 562.99
• IUPAC Name: N-[2-chloro-6-(difluoromethylsulfinyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-oxidoquinoline-7-carboxamide
• SMILES: O=C(c1ccc2cccnc2c1)N([O-])c1c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1S(=O)C(F)F
• InChI: InChI=1S/C20H9ClF9N2O3S/c21-12-7-11(18(24,19(25,26)27)20(28,29)30)8-14(36(35)17(22)23)15(12)32(34)16(33)10-4-3-9-2-1-5-31-13(9)6-10/h1-8,17H/q-1
• InChIKey: WSSIOMCMZXPUCC-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 73.33 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.81
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-6-(difluoromethylsulfinyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-oxidoquinoline-7-carboxamide?

The IUPAC name of N-[2-chloro-6-(difluoromethylsulfinyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-oxidoquinoline-7-carboxamide (CID 151228733) is N-[2-chloro-6-(difluoromethylsulfinyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-oxidoquinoline-7-carboxamide.

What is the SMILES notation for N-[2-chloro-6-(difluoromethylsulfinyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-oxidoquinoline-7-carboxamide?

The canonical SMILES for N-[2-chloro-6-(difluoromethylsulfinyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-oxidoquinoline-7-carboxamide is O=C(c1ccc2cccnc2c1)N([O-])c1c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1S(=O)C(F)F.

What is the InChIKey of N-[2-chloro-6-(difluoromethylsulfinyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-oxidoquinoline-7-carboxamide?

The InChIKey is WSSIOMCMZXPUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H9ClF9N2O3S/c21-12-7-11(18(24,19(25,26)27)20(28,29)30)8-14(36(35)17(22)23)15(12)32(34)16(33)10-4-3-9-2-1-5-31-13(9)6-10/h1-8,17H/q-1.

What are the key properties of N-[2-chloro-6-(difluoromethylsulfinyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-oxidoquinoline-7-carboxamide?

N-[2-chloro-6-(difluoromethylsulfinyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-oxidoquinoline-7-carboxamide has a molecular weight of 563.81 g/mol, XLogP of 6.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-6-(difluoromethylsulfinyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-oxidoquinoline-7-carboxamide is sourced from PubChem (CID 151228733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).