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

C24H28FNO3S — CID 118223159

IUPAC(3S,6R)-2-[[2-fluoro-4-(oxan-4-ylidenemethyl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C=C2CCOCC2)cc1F
InChIInChI=1S/C24H28FNO3S/c1-18-7-10-24(21-5-3-2-4-6-21)30(27,28)26(18)17-22-9-8-20(16-23(22)25)15-19-11-13-29-14-12-19/h2-6,8-9,15-16,18,24H,7,10-14,17H2,1H3/t18-,24+/m0/s1
InChIKeyULJSHSYARUCMLF-MHECFPHRSA-N
MW429.56 g/mol
LogP5.07
Rot. Bonds4

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

(3S,6R)-2-[[2-fluoro-4-(oxan-4-ylidenemethyl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide (PubChem CID 118223159) has the molecular formula C24H28FNO3S and a molecular weight of 429.56 g/mol. Its IUPAC name is (3S,6R)-2-[[2-fluoro-4-(oxan-4-ylidenemethyl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide.

Molecular Properties

Compound Name(3S,6R)-2-[[2-fluoro-4-(oxan-4-ylidenemethyl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
PubChem CID118223159
Molecular FormulaC24H28FNO3S
Molecular Weight429.56 g/mol
Exact Mass429.18
IUPAC Name(3S,6R)-2-[[2-fluoro-4-(oxan-4-ylidenemethyl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C=C2CCOCC2)cc1F
InChIInChI=1S/C24H28FNO3S/c1-18-7-10-24(21-5-3-2-4-6-21)30(27,28)26(18)17-22-9-8-20(16-23(22)25)15-19-11-13-29-14-12-19/h2-6,8-9,15-16,18,24H,7,10-14,17H2,1H3/t18-,24+/m0/s1
InChIKeyULJSHSYARUCMLF-MHECFPHRSA-N
XLogP5.07
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,6R)-2-[[2-fluoro-4-(oxan-4-ylidenemethyl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
The IUPAC name of (3S,6R)-2-[[2-fluoro-4-(oxan-4-ylidenemethyl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide (CID 118223159) is (3S,6R)-2-[[2-fluoro-4-(oxan-4-ylidenemethyl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide.
What is the SMILES notation for (3S,6R)-2-[[2-fluoro-4-(oxan-4-ylidenemethyl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
The canonical SMILES for (3S,6R)-2-[[2-fluoro-4-(oxan-4-ylidenemethyl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C=C2CCOCC2)cc1F.
What is the InChIKey of (3S,6R)-2-[[2-fluoro-4-(oxan-4-ylidenemethyl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
The InChIKey is ULJSHSYARUCMLF-MHECFPHRSA-N. The full InChI is InChI=1S/C24H28FNO3S/c1-18-7-10-24(21-5-3-2-4-6-21)30(27,28)26(18)17-22-9-8-20(16-23(22)25)15-19-11-13-29-14-12-19/h2-6,8-9,15-16,18,24H,7,10-14,17H2,1H3/t18-,24+/m0/s1.
What are the key properties of (3S,6R)-2-[[2-fluoro-4-(oxan-4-ylidenemethyl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
(3S,6R)-2-[[2-fluoro-4-(oxan-4-ylidenemethyl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide has a molecular weight of 429.56 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-2-[[2-fluoro-4-(oxan-4-ylidenemethyl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide is sourced from PubChem (CID 118223159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).