1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-one

C21H23F2NO3S — CID 118230676

IUPAC1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-one
SMILESCC(=O)Cc1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F
InChIInChI=1S/C21H23F2NO3S/c1-14-8-9-21(16-6-4-3-5-7-16)28(26,27)24(14)13-18-12-19(22)17(10-15(2)25)11-20(18)23/h3-7,11-12,14,21H,8-10,13H2,1-2H3/t14-,21+/m0/s1
InChIKeyCBGYDKBKZZWZKQ-LHSJRXKWSA-N
MW407.48 g/mol
LogP4.15
Rot. Bonds5

About 1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-one

1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-one (PubChem CID 118230676) has the molecular formula C21H23F2NO3S and a molecular weight of 407.48 g/mol. Its IUPAC name is 1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-one.

Molecular Properties

Compound Name1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-one
PubChem CID118230676
Molecular FormulaC21H23F2NO3S
Molecular Weight407.48 g/mol
Exact Mass407.14
IUPAC Name1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-one
SMILESCC(=O)Cc1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F
InChIInChI=1S/C21H23F2NO3S/c1-14-8-9-21(16-6-4-3-5-7-16)28(26,27)24(14)13-18-12-19(22)17(10-15(2)25)11-20(18)23/h3-7,11-12,14,21H,8-10,13H2,1-2H3/t14-,21+/m0/s1
InChIKeyCBGYDKBKZZWZKQ-LHSJRXKWSA-N
XLogP4.15
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-one with MolForge

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Related Compounds

US9751873, Example 115
CID 118223101
US9751873, Example 120
CID 118223105
US9751873, Example 106
CID 118223130
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CID 42628485
1-(4-Methylphenyl)sulfonyl-2-phenylpiperidin-4-one
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(3S)-2,3-dibenzyl-1,1-dioxo-1,2-thiazolidin-4-one
CID 53240197
(S)-2-phenyl-1-tosylpiperidin-3-one
CID 90436537
1-((4-Fluorophenyl)sulfonyl)-2-phenylpiperidin-4-one
CID 71729836
(2S,6R)-1,1-dimethyl-2,6-diphenylpiperidin-1-ium-4-one;trifluoromethanesulfonate
CID 10693873
N-benzyl-1,1,1-trifluoro-N-[6-(3-oxocyclohexyl)hexyl]methanesulfonamide
CID 10812029
1-Cyclopropyl-2-(2-fluorophenyl)-2-[4-(4-methylphenyl)sulfonylsulfanylpiperidin-1-yl]ethanone
CID 9803675

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-one?
The IUPAC name of 1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-one (CID 118230676) is 1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-one.
What is the SMILES notation for 1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-one?
The canonical SMILES for 1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-one is CC(=O)Cc1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F.
What is the InChIKey of 1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-one?
The InChIKey is CBGYDKBKZZWZKQ-LHSJRXKWSA-N. The full InChI is InChI=1S/C21H23F2NO3S/c1-14-8-9-21(16-6-4-3-5-7-16)28(26,27)24(14)13-18-12-19(22)17(10-15(2)25)11-20(18)23/h3-7,11-12,14,21H,8-10,13H2,1-2H3/t14-,21+/m0/s1.
What are the key properties of 1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-one?
1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-one has a molecular weight of 407.48 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-one is sourced from PubChem (CID 118230676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).