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

C24H28FNO3S — CID 118223162

IUPAC(3S,6R)-2-[[2-fluoro-4-(oxan-4-ylidenemethyl)phenyl]methyl]-3-methyl-6-phenyl-1,4-thiazinane 1,1-dioxide
SMILESC[C@@H]1NC[C@@H](c2ccccc2)S(=O)(=O)C1Cc1ccc(C=C2CCOCC2)cc1F
InChIInChI=1S/C24H28FNO3S/c1-17-23(30(27,28)24(16-26-17)20-5-3-2-4-6-20)15-21-8-7-19(14-22(21)25)13-18-9-11-29-12-10-18/h2-8,13-14,17,23-24,26H,9-12,15-16H2,1H3/t17-,23?,24-/m0/s1
InChIKeyKLDAAMOHPUGGRX-LZCUNHEZSA-N
MW429.56 g/mol
LogP4.08
Rot. Bonds4

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

(3S,6R)-2-[[2-fluoro-4-(oxan-4-ylidenemethyl)phenyl]methyl]-3-methyl-6-phenyl-1,4-thiazinane 1,1-dioxide (PubChem CID 118223162) 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-phenyl-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name(3S,6R)-2-[[2-fluoro-4-(oxan-4-ylidenemethyl)phenyl]methyl]-3-methyl-6-phenyl-1,4-thiazinane 1,1-dioxide
PubChem CID118223162
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-phenyl-1,4-thiazinane 1,1-dioxide
SMILESC[C@@H]1NC[C@@H](c2ccccc2)S(=O)(=O)C1Cc1ccc(C=C2CCOCC2)cc1F
InChIInChI=1S/C24H28FNO3S/c1-17-23(30(27,28)24(16-26-17)20-5-3-2-4-6-20)15-21-8-7-19(14-22(21)25)13-18-9-11-29-12-10-18/h2-8,13-14,17,23-24,26H,9-12,15-16H2,1H3/t17-,23?,24-/m0/s1
InChIKeyKLDAAMOHPUGGRX-LZCUNHEZSA-N
XLogP4.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

US9751873, Example 101
CID 118223159
2-(4-fluorophenyl)-N-[(4-methylsulfonyloxan-4-yl)methyl]propan-1-amine
CID 84596613
2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]ethanol
CID 118222942
2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]propane-1,3-diol
CID 118222967
(3S,6R)-2-[[4-(3,6-dihydro-2H-pyran-4-ylmethyl)-2-fluorophenyl]methyl]-3-methyl-6-phenyl-1,4-thiazinane 1,1-dioxide
CID 118222981
2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-2-(oxetan-3-yl)ethanol
CID 118222991
4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-5-hydroxypentanenitrile
CID 118222994
2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]propan-1-ol
CID 118223059
2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-2-phenylethanol
CID 118223124
3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-4-hydroxybutanenitrile
CID 118223129
2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-3-(oxetan-3-yl)propan-1-ol
CID 118223154
4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-amine
CID 118232535

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-2-[[2-fluoro-4-(oxan-4-ylidenemethyl)phenyl]methyl]-3-methyl-6-phenyl-1,4-thiazinane 1,1-dioxide?
The IUPAC name of (3S,6R)-2-[[2-fluoro-4-(oxan-4-ylidenemethyl)phenyl]methyl]-3-methyl-6-phenyl-1,4-thiazinane 1,1-dioxide (CID 118223162) is (3S,6R)-2-[[2-fluoro-4-(oxan-4-ylidenemethyl)phenyl]methyl]-3-methyl-6-phenyl-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for (3S,6R)-2-[[2-fluoro-4-(oxan-4-ylidenemethyl)phenyl]methyl]-3-methyl-6-phenyl-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for (3S,6R)-2-[[2-fluoro-4-(oxan-4-ylidenemethyl)phenyl]methyl]-3-methyl-6-phenyl-1,4-thiazinane 1,1-dioxide is C[C@@H]1NC[C@@H](c2ccccc2)S(=O)(=O)C1Cc1ccc(C=C2CCOCC2)cc1F.
What is the InChIKey of (3S,6R)-2-[[2-fluoro-4-(oxan-4-ylidenemethyl)phenyl]methyl]-3-methyl-6-phenyl-1,4-thiazinane 1,1-dioxide?
The InChIKey is KLDAAMOHPUGGRX-LZCUNHEZSA-N. The full InChI is InChI=1S/C24H28FNO3S/c1-17-23(30(27,28)24(16-26-17)20-5-3-2-4-6-20)15-21-8-7-19(14-22(21)25)13-18-9-11-29-12-10-18/h2-8,13-14,17,23-24,26H,9-12,15-16H2,1H3/t17-,23?,24-/m0/s1.
What are the key properties of (3S,6R)-2-[[2-fluoro-4-(oxan-4-ylidenemethyl)phenyl]methyl]-3-methyl-6-phenyl-1,4-thiazinane 1,1-dioxide?
(3S,6R)-2-[[2-fluoro-4-(oxan-4-ylidenemethyl)phenyl]methyl]-3-methyl-6-phenyl-1,4-thiazinane 1,1-dioxide has a molecular weight of 429.56 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 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-phenyl-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 118223162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).