N-(3-chloro-4-fluorophenyl)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazinane-4-sulfonamide

C19H17ClF3N5O5S2 — CID 126508501

About N-(3-chloro-4-fluorophenyl)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazinane-4-sulfonamide

N-(3-chloro-4-fluorophenyl)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazinane-4-sulfonamide (PubChem CID 126508501) has the molecular formula C19H17ClF3N5O5S2 and a molecular weight of 551.96 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazinane-4-sulfonamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazinane-4-sulfonamide
• PubChem CID: 126508501
• Molecular Formula: C19H17ClF3N5O5S2
• Molecular Weight: 551.96 g/mol
• Exact Mass: 551.03
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazinane-4-sulfonamide
• SMILES: O=S1(=O)CCN(S(=O)(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cn2)c2ccc(F)c(Cl)c2)CC1
• InChI: InChI=1S/C19H17ClF3N5O5S2/c20-15-9-14(3-4-16(15)21)28(35(31,32)27-5-7-34(29,30)8-6-27)11-13-2-1-12(10-24-13)18-25-26-19(33-18)17(22)23/h1-4,9-10,17H,5-8,11H2
• InChIKey: YSBMOVWOMZDAAB-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 126.57 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.96
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-(3-chloro-4-fluorophenyl)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazinane-4-sulfonamide (CID 126508501) is N-(3-chloro-4-fluorophenyl)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazinane-4-sulfonamide.

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

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazinane-4-sulfonamide is O=S1(=O)CCN(S(=O)(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cn2)c2ccc(F)c(Cl)c2)CC1.

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

The InChIKey is YSBMOVWOMZDAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N5O5S2/c20-15-9-14(3-4-16(15)21)28(35(31,32)27-5-7-34(29,30)8-6-27)11-13-2-1-12(10-24-13)18-25-26-19(33-18)17(22)23/h1-4,9-10,17H,5-8,11H2.

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

N-(3-chloro-4-fluorophenyl)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazinane-4-sulfonamide has a molecular weight of 551.96 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazinane-4-sulfonamide is sourced from PubChem (CID 126508501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).