2,5-difluoro-N-[2-fluoro-3-[2-(oxan-4-yl)-5-(1-oxidopyridin-1-ium-4-yl)-1,3-thiazol-4-yl]phenyl]-N-(methoxymethyl)benzenesulfonamide

C27H24F3N3O5S2 — CID 140622934

IUPAC2,5-difluoro-N-[2-fluoro-3-[2-(oxan-4-yl)-5-(1-oxidopyridin-1-ium-4-yl)-1,3-thiazol-4-yl]phenyl]-N-(methoxymethyl)benzenesulfonamide
SMILESCOCN(c1cccc(-c2nc(C3CCOCC3)sc2-c2cc[n+]([O-])cc2)c1F)S(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C27H24F3N3O5S2/c1-37-16-33(40(35,36)23-15-19(28)5-6-21(23)29)22-4-2-3-20(24(22)30)25-26(17-7-11-32(34)12-8-17)39-27(31-25)18-9-13-38-14-10-18/h2-8,11-12,15,18H,9-10,13-14,16H2,1H3
InChIKeyBYTDSNKWIRBLIO-UHFFFAOYSA-N
MW591.63 g/mol
LogP5.22
Rot. Bonds8

About 2,5-difluoro-N-[2-fluoro-3-[2-(oxan-4-yl)-5-(1-oxidopyridin-1-ium-4-yl)-1,3-thiazol-4-yl]phenyl]-N-(methoxymethyl)benzenesulfonamide

2,5-difluoro-N-[2-fluoro-3-[2-(oxan-4-yl)-5-(1-oxidopyridin-1-ium-4-yl)-1,3-thiazol-4-yl]phenyl]-N-(methoxymethyl)benzenesulfonamide (PubChem CID 140622934) has the molecular formula C27H24F3N3O5S2 and a molecular weight of 591.63 g/mol. Its IUPAC name is 2,5-difluoro-N-[2-fluoro-3-[2-(oxan-4-yl)-5-(1-oxidopyridin-1-ium-4-yl)-1,3-thiazol-4-yl]phenyl]-N-(methoxymethyl)benzenesulfonamide.

Molecular Properties

Compound Name2,5-difluoro-N-[2-fluoro-3-[2-(oxan-4-yl)-5-(1-oxidopyridin-1-ium-4-yl)-1,3-thiazol-4-yl]phenyl]-N-(methoxymethyl)benzenesulfonamide
PubChem CID140622934
Molecular FormulaC27H24F3N3O5S2
Molecular Weight591.63 g/mol
Exact Mass591.11
IUPAC Name2,5-difluoro-N-[2-fluoro-3-[2-(oxan-4-yl)-5-(1-oxidopyridin-1-ium-4-yl)-1,3-thiazol-4-yl]phenyl]-N-(methoxymethyl)benzenesulfonamide
SMILESCOCN(c1cccc(-c2nc(C3CCOCC3)sc2-c2cc[n+]([O-])cc2)c1F)S(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C27H24F3N3O5S2/c1-37-16-33(40(35,36)23-15-19(28)5-6-21(23)29)22-4-2-3-20(24(22)30)25-26(17-7-11-32(34)12-8-17)39-27(31-25)18-9-13-38-14-10-18/h2-8,11-12,15,18H,9-10,13-14,16H2,1H3
InChIKeyBYTDSNKWIRBLIO-UHFFFAOYSA-N
XLogP5.22
TPSA95.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.63
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 2,5-difluoro-N-[2-fluoro-3-[2-(oxan-4-yl)-5-(1-oxidopyridin-1-ium-4-yl)-1,3-thiazol-4-yl]phenyl]-N-(methoxymethyl)benzenesulfonamide?
The IUPAC name of 2,5-difluoro-N-[2-fluoro-3-[2-(oxan-4-yl)-5-(1-oxidopyridin-1-ium-4-yl)-1,3-thiazol-4-yl]phenyl]-N-(methoxymethyl)benzenesulfonamide (CID 140622934) is 2,5-difluoro-N-[2-fluoro-3-[2-(oxan-4-yl)-5-(1-oxidopyridin-1-ium-4-yl)-1,3-thiazol-4-yl]phenyl]-N-(methoxymethyl)benzenesulfonamide.
What is the SMILES notation for 2,5-difluoro-N-[2-fluoro-3-[2-(oxan-4-yl)-5-(1-oxidopyridin-1-ium-4-yl)-1,3-thiazol-4-yl]phenyl]-N-(methoxymethyl)benzenesulfonamide?
The canonical SMILES for 2,5-difluoro-N-[2-fluoro-3-[2-(oxan-4-yl)-5-(1-oxidopyridin-1-ium-4-yl)-1,3-thiazol-4-yl]phenyl]-N-(methoxymethyl)benzenesulfonamide is COCN(c1cccc(-c2nc(C3CCOCC3)sc2-c2cc[n+]([O-])cc2)c1F)S(=O)(=O)c1cc(F)ccc1F.
What is the InChIKey of 2,5-difluoro-N-[2-fluoro-3-[2-(oxan-4-yl)-5-(1-oxidopyridin-1-ium-4-yl)-1,3-thiazol-4-yl]phenyl]-N-(methoxymethyl)benzenesulfonamide?
The InChIKey is BYTDSNKWIRBLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O5S2/c1-37-16-33(40(35,36)23-15-19(28)5-6-21(23)29)22-4-2-3-20(24(22)30)25-26(17-7-11-32(34)12-8-17)39-27(31-25)18-9-13-38-14-10-18/h2-8,11-12,15,18H,9-10,13-14,16H2,1H3.
What are the key properties of 2,5-difluoro-N-[2-fluoro-3-[2-(oxan-4-yl)-5-(1-oxidopyridin-1-ium-4-yl)-1,3-thiazol-4-yl]phenyl]-N-(methoxymethyl)benzenesulfonamide?
2,5-difluoro-N-[2-fluoro-3-[2-(oxan-4-yl)-5-(1-oxidopyridin-1-ium-4-yl)-1,3-thiazol-4-yl]phenyl]-N-(methoxymethyl)benzenesulfonamide has a molecular weight of 591.63 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-[2-fluoro-3-[2-(oxan-4-yl)-5-(1-oxidopyridin-1-ium-4-yl)-1,3-thiazol-4-yl]phenyl]-N-(methoxymethyl)benzenesulfonamide is sourced from PubChem (CID 140622934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).