N-[5-[1-[3,4-bis(difluoromethyl)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]benzenesulfonamide

C26H21F4N3O3S — CID 101225145

About N-[5-[1-[3,4-bis(difluoromethyl)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]benzenesulfonamide

N-[5-[1-[3,4-bis(difluoromethyl)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]benzenesulfonamide (PubChem CID 101225145) has the molecular formula C26H21F4N3O3S and a molecular weight of 531.53 g/mol. Its IUPAC name is N-[5-[1-[3,4-bis(difluoromethyl)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[5-[1-[3,4-bis(difluoromethyl)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]benzenesulfonamide
• PubChem CID: 101225145
• Molecular Formula: C26H21F4N3O3S
• Molecular Weight: 531.53 g/mol
• Exact Mass: 531.12
• IUPAC Name: N-[5-[1-[3,4-bis(difluoromethyl)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]benzenesulfonamide
• SMILES: O=S(=O)(Nc1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(C(F)F)c(C(F)F)c2)cn1)c1ccccc1
• InChI: InChI=1S/C26H21F4N3O3S/c27-25(28)21-8-6-18(15-23(21)26(29)30)22(14-17-10-12-33(34)13-11-17)19-7-9-24(31-16-19)32-37(35,36)20-4-2-1-3-5-20/h1-13,15-16,22,25-26H,14H2,(H,31,32)
• InChIKey: HBNKWWPAFDJBMC-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 86.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.53
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[3,4-bis(difluoromethyl)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]benzenesulfonamide?

The IUPAC name of N-[5-[1-[3,4-bis(difluoromethyl)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]benzenesulfonamide (CID 101225145) is N-[5-[1-[3,4-bis(difluoromethyl)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]benzenesulfonamide.

What is the SMILES notation for N-[5-[1-[3,4-bis(difluoromethyl)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]benzenesulfonamide?

The canonical SMILES for N-[5-[1-[3,4-bis(difluoromethyl)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]benzenesulfonamide is O=S(=O)(Nc1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(C(F)F)c(C(F)F)c2)cn1)c1ccccc1.

What is the InChIKey of N-[5-[1-[3,4-bis(difluoromethyl)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]benzenesulfonamide?

The InChIKey is HBNKWWPAFDJBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F4N3O3S/c27-25(28)21-8-6-18(15-23(21)26(29)30)22(14-17-10-12-33(34)13-11-17)19-7-9-24(31-16-19)32-37(35,36)20-4-2-1-3-5-20/h1-13,15-16,22,25-26H,14H2,(H,31,32).

What are the key properties of N-[5-[1-[3,4-bis(difluoromethyl)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]benzenesulfonamide?

N-[5-[1-[3,4-bis(difluoromethyl)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]benzenesulfonamide has a molecular weight of 531.53 g/mol, XLogP of 5.77, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[3,4-bis(difluoromethyl)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 101225145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).