4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(2-methylsulfonylethyl)oxane-4-carboxamide

C27H35FN2O6S2 — CID 118232664

About 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(2-methylsulfonylethyl)oxane-4-carboxamide

4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(2-methylsulfonylethyl)oxane-4-carboxamide (PubChem CID 118232664) has the molecular formula C27H35FN2O6S2 and a molecular weight of 566.72 g/mol. Its IUPAC name is 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(2-methylsulfonylethyl)oxane-4-carboxamide.

Molecular Properties

• Compound Name: 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(2-methylsulfonylethyl)oxane-4-carboxamide
• PubChem CID: 118232664
• Molecular Formula: C27H35FN2O6S2
• Molecular Weight: 566.72 g/mol
• Exact Mass: 566.19
• IUPAC Name: 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(2-methylsulfonylethyl)oxane-4-carboxamide
• SMILES: C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(C(=O)NCCS(C)(=O)=O)CCOCC2)cc1F
• InChI: InChI=1S/C27H35FN2O6S2/c1-20-8-11-25(21-6-4-3-5-7-21)38(34,35)30(20)19-22-9-10-23(18-24(22)28)27(12-15-36-16-13-27)26(31)29-14-17-37(2,32)33/h3-7,9-10,18,20,25H,8,11-17,19H2,1-2H3,(H,29,31)/t20-,25+/m0/s1
• InChIKey: OXPRZTQOZRPZFS-NBGIEHNGSA-N
• XLogP: 3.09
• TPSA: 109.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.72
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(2-methylsulfonylethyl)oxane-4-carboxamide?

The IUPAC name of 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(2-methylsulfonylethyl)oxane-4-carboxamide (CID 118232664) is 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(2-methylsulfonylethyl)oxane-4-carboxamide.

What is the SMILES notation for 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(2-methylsulfonylethyl)oxane-4-carboxamide?

The canonical SMILES for 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(2-methylsulfonylethyl)oxane-4-carboxamide is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(C(=O)NCCS(C)(=O)=O)CCOCC2)cc1F.

What is the InChIKey of 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(2-methylsulfonylethyl)oxane-4-carboxamide?

The InChIKey is OXPRZTQOZRPZFS-NBGIEHNGSA-N. The full InChI is InChI=1S/C27H35FN2O6S2/c1-20-8-11-25(21-6-4-3-5-7-21)38(34,35)30(20)19-22-9-10-23(18-24(22)28)27(12-15-36-16-13-27)26(31)29-14-17-37(2,32)33/h3-7,9-10,18,20,25H,8,11-17,19H2,1-2H3,(H,29,31)/t20-,25+/m0/s1.

What are the key properties of 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(2-methylsulfonylethyl)oxane-4-carboxamide?

4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(2-methylsulfonylethyl)oxane-4-carboxamide has a molecular weight of 566.72 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(2-methylsulfonylethyl)oxane-4-carboxamide is sourced from PubChem (CID 118232664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).