(3S,6R)-2-[[2-fluoro-4-[4-(2-methoxyethoxymethyl)oxan-4-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide

C27H36FNO5S — CID 118232639

IUPAC(3S,6R)-2-[[2-fluoro-4-[4-(2-methoxyethoxymethyl)oxan-4-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
SMILESCOCCOCC1(c2ccc(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CCOCC1
InChIInChI=1S/C27H36FNO5S/c1-21-8-11-26(22-6-4-3-5-7-22)35(30,31)29(21)19-23-9-10-24(18-25(23)28)27(12-14-33-15-13-27)20-34-17-16-32-2/h3-7,9-10,18,21,26H,8,11-17,19-20H2,1-2H3/t21-,26+/m0/s1
InChIKeyJUNKRZRRMGCUSB-HFZDXXHNSA-N
MW505.65 g/mol
LogP4.59
Rot. Bonds9

About (3S,6R)-2-[[2-fluoro-4-[4-(2-methoxyethoxymethyl)oxan-4-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide

(3S,6R)-2-[[2-fluoro-4-[4-(2-methoxyethoxymethyl)oxan-4-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide (PubChem CID 118232639) has the molecular formula C27H36FNO5S and a molecular weight of 505.65 g/mol. Its IUPAC name is (3S,6R)-2-[[2-fluoro-4-[4-(2-methoxyethoxymethyl)oxan-4-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide.

Molecular Properties

Compound Name(3S,6R)-2-[[2-fluoro-4-[4-(2-methoxyethoxymethyl)oxan-4-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
PubChem CID118232639
Molecular FormulaC27H36FNO5S
Molecular Weight505.65 g/mol
Exact Mass505.23
IUPAC Name(3S,6R)-2-[[2-fluoro-4-[4-(2-methoxyethoxymethyl)oxan-4-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
SMILESCOCCOCC1(c2ccc(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CCOCC1
InChIInChI=1S/C27H36FNO5S/c1-21-8-11-26(22-6-4-3-5-7-22)35(30,31)29(21)19-23-9-10-24(18-25(23)28)27(12-14-33-15-13-27)20-34-17-16-32-2/h3-7,9-10,18,21,26H,8,11-17,19-20H2,1-2H3/t21-,26+/m0/s1
InChIKeyJUNKRZRRMGCUSB-HFZDXXHNSA-N
XLogP4.59
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.65
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

US9751873, Example 113
CID 118222938
US9751873, Example 119
CID 118222965
US9751873, Example 100
CID 118222980
US9751873, Example 132
CID 118222990
US9751873, Example 110
CID 118223046
US9751873, Example 116
CID 118223056
US9751873, Example 103
CID 118223069
US9751873, Example 57
CID 118223097
US9751873, Example 135
CID 118223122
US9751873, Example 101
CID 118223159
US9751873, Example 102
CID 118230691
methyl 4-[2,5-difluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate
CID 118222941

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-2-[[2-fluoro-4-[4-(2-methoxyethoxymethyl)oxan-4-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
The IUPAC name of (3S,6R)-2-[[2-fluoro-4-[4-(2-methoxyethoxymethyl)oxan-4-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide (CID 118232639) is (3S,6R)-2-[[2-fluoro-4-[4-(2-methoxyethoxymethyl)oxan-4-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide.
What is the SMILES notation for (3S,6R)-2-[[2-fluoro-4-[4-(2-methoxyethoxymethyl)oxan-4-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
The canonical SMILES for (3S,6R)-2-[[2-fluoro-4-[4-(2-methoxyethoxymethyl)oxan-4-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide is COCCOCC1(c2ccc(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CCOCC1.
What is the InChIKey of (3S,6R)-2-[[2-fluoro-4-[4-(2-methoxyethoxymethyl)oxan-4-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
The InChIKey is JUNKRZRRMGCUSB-HFZDXXHNSA-N. The full InChI is InChI=1S/C27H36FNO5S/c1-21-8-11-26(22-6-4-3-5-7-22)35(30,31)29(21)19-23-9-10-24(18-25(23)28)27(12-14-33-15-13-27)20-34-17-16-32-2/h3-7,9-10,18,21,26H,8,11-17,19-20H2,1-2H3/t21-,26+/m0/s1.
What are the key properties of (3S,6R)-2-[[2-fluoro-4-[4-(2-methoxyethoxymethyl)oxan-4-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
(3S,6R)-2-[[2-fluoro-4-[4-(2-methoxyethoxymethyl)oxan-4-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide has a molecular weight of 505.65 g/mol, XLogP of 4.59, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-2-[[2-fluoro-4-[4-(2-methoxyethoxymethyl)oxan-4-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide is sourced from PubChem (CID 118232639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).