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

C23H28FNO3S — CID 118223097

IUPAC(3S,6R)-2-[[2-fluoro-4-(oxan-4-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2CCOCC2)cc1F
InChIInChI=1S/C23H28FNO3S/c1-17-7-10-23(19-5-3-2-4-6-19)29(26,27)25(17)16-21-9-8-20(15-22(21)24)18-11-13-28-14-12-18/h2-6,8-9,15,17-18,23H,7,10-14,16H2,1H3/t17-,23+/m0/s1
InChIKeyIRWHGAPYXHICNB-GAJHUEQPSA-N
MW417.55 g/mol
LogP4.78
Rot. Bonds4

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

(3S,6R)-2-[[2-fluoro-4-(oxan-4-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide (PubChem CID 118223097) has the molecular formula C23H28FNO3S and a molecular weight of 417.55 g/mol. Its IUPAC name is (3S,6R)-2-[[2-fluoro-4-(oxan-4-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide.

Molecular Properties

Compound Name(3S,6R)-2-[[2-fluoro-4-(oxan-4-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
PubChem CID118223097
Molecular FormulaC23H28FNO3S
Molecular Weight417.55 g/mol
Exact Mass417.18
IUPAC Name(3S,6R)-2-[[2-fluoro-4-(oxan-4-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2CCOCC2)cc1F
InChIInChI=1S/C23H28FNO3S/c1-17-7-10-23(19-5-3-2-4-6-19)29(26,27)25(17)16-21-9-8-20(15-22(21)24)18-11-13-28-14-12-18/h2-6,8-9,15,17-18,23H,7,10-14,16H2,1H3/t17-,23+/m0/s1
InChIKeyIRWHGAPYXHICNB-GAJHUEQPSA-N
XLogP4.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.78
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-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
The IUPAC name of (3S,6R)-2-[[2-fluoro-4-(oxan-4-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide (CID 118223097) is (3S,6R)-2-[[2-fluoro-4-(oxan-4-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide.
What is the SMILES notation for (3S,6R)-2-[[2-fluoro-4-(oxan-4-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
The canonical SMILES for (3S,6R)-2-[[2-fluoro-4-(oxan-4-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2CCOCC2)cc1F.
What is the InChIKey of (3S,6R)-2-[[2-fluoro-4-(oxan-4-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
The InChIKey is IRWHGAPYXHICNB-GAJHUEQPSA-N. The full InChI is InChI=1S/C23H28FNO3S/c1-17-7-10-23(19-5-3-2-4-6-19)29(26,27)25(17)16-21-9-8-20(15-22(21)24)18-11-13-28-14-12-18/h2-6,8-9,15,17-18,23H,7,10-14,16H2,1H3/t17-,23+/m0/s1.
What are the key properties of (3S,6R)-2-[[2-fluoro-4-(oxan-4-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
(3S,6R)-2-[[2-fluoro-4-(oxan-4-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide has a molecular weight of 417.55 g/mol, XLogP of 4.78, 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-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide is sourced from PubChem (CID 118223097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).