N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(2,5-difluorophenyl)-1-imino-1-oxo-1,4-thiazinane-4-sulfonamide

C20H18F5N5O4S2 — CID 171513857

About N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(2,5-difluorophenyl)-1-imino-1-oxo-1,4-thiazinane-4-sulfonamide

N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(2,5-difluorophenyl)-1-imino-1-oxo-1,4-thiazinane-4-sulfonamide (PubChem CID 171513857) has the molecular formula C20H18F5N5O4S2 and a molecular weight of 551.52 g/mol. Its IUPAC name is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(2,5-difluorophenyl)-1-imino-1-oxo-1,4-thiazinane-4-sulfonamide.

Molecular Properties

• Compound Name: N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(2,5-difluorophenyl)-1-imino-1-oxo-1,4-thiazinane-4-sulfonamide
• PubChem CID: 171513857
• Molecular Formula: C20H18F5N5O4S2
• Molecular Weight: 551.52 g/mol
• Exact Mass: 551.07
• IUPAC Name: N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(2,5-difluorophenyl)-1-imino-1-oxo-1,4-thiazinane-4-sulfonamide
• SMILES: [H]N=S1(=O)CCN(S(=O)(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cc2F)c2cc(F)ccc2F)CC1
• InChI: InChI=1S/C20H18F5N5O4S2/c21-14-3-4-15(22)17(10-14)30(36(32,33)29-5-7-35(26,31)8-6-29)11-13-2-1-12(9-16(13)23)19-27-28-20(34-19)18(24)25/h1-4,9-10,18,26H,5-8,11H2
• InChIKey: ZYNNUVWVJOSDJF-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 120.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.52
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(2,5-difluorophenyl)-1-imino-1-oxo-1,4-thiazinane-4-sulfonamide?

The IUPAC name of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(2,5-difluorophenyl)-1-imino-1-oxo-1,4-thiazinane-4-sulfonamide (CID 171513857) is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(2,5-difluorophenyl)-1-imino-1-oxo-1,4-thiazinane-4-sulfonamide.

What is the SMILES notation for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(2,5-difluorophenyl)-1-imino-1-oxo-1,4-thiazinane-4-sulfonamide?

The canonical SMILES for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(2,5-difluorophenyl)-1-imino-1-oxo-1,4-thiazinane-4-sulfonamide is [H]N=S1(=O)CCN(S(=O)(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cc2F)c2cc(F)ccc2F)CC1.

What is the InChIKey of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(2,5-difluorophenyl)-1-imino-1-oxo-1,4-thiazinane-4-sulfonamide?

The InChIKey is ZYNNUVWVJOSDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F5N5O4S2/c21-14-3-4-15(22)17(10-14)30(36(32,33)29-5-7-35(26,31)8-6-29)11-13-2-1-12(9-16(13)23)19-27-28-20(34-19)18(24)25/h1-4,9-10,18,26H,5-8,11H2.

What are the key properties of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(2,5-difluorophenyl)-1-imino-1-oxo-1,4-thiazinane-4-sulfonamide?

N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(2,5-difluorophenyl)-1-imino-1-oxo-1,4-thiazinane-4-sulfonamide has a molecular weight of 551.52 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(2,5-difluorophenyl)-1-imino-1-oxo-1,4-thiazinane-4-sulfonamide is sourced from PubChem (CID 171513857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).