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

C26H21F4N3O3S — CID 101225145

IUPACN-[5-[1-[3,4-bis(difluoromethyl)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(C(F)F)c(C(F)F)c2)cn1)c1ccccc1
InChIInChI=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)
InChIKeyHBNKWWPAFDJBMC-UHFFFAOYSA-N
MW531.53 g/mol
LogP5.77
Rot. Bonds9

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 NameN-[5-[1-[3,4-bis(difluoromethyl)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]benzenesulfonamide
PubChem CID101225145
Molecular FormulaC26H21F4N3O3S
Molecular Weight531.53 g/mol
Exact Mass531.12
IUPAC NameN-[5-[1-[3,4-bis(difluoromethyl)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(C(F)F)c(C(F)F)c2)cn1)c1ccccc1
InChIInChI=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)
InChIKeyHBNKWWPAFDJBMC-UHFFFAOYSA-N
XLogP5.77
TPSA86.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.53
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).