2-[[2,5-difluoro-4-(4-prop-2-enoxyoxan-4-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide

C26H31F2NO4S — CID 123776683

IUPAC2-[[2,5-difluoro-4-(4-prop-2-enoxyoxan-4-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
SMILESC=CCOC1(c2cc(F)c(CN3C(C)CCC(c4ccccc4)S3(=O)=O)cc2F)CCOCC1
InChIInChI=1S/C26H31F2NO4S/c1-3-13-33-26(11-14-32-15-12-26)22-17-23(27)21(16-24(22)28)18-29-19(2)9-10-25(34(29,30)31)20-7-5-4-6-8-20/h3-8,16-17,19,25H,1,9-15,18H2,2H3
InChIKeyQMTAKAYKRVFXOD-UHFFFAOYSA-N
MW491.60 g/mol
LogP5.23
Rot. Bonds7

About 2-[[2,5-difluoro-4-(4-prop-2-enoxyoxan-4-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide

2-[[2,5-difluoro-4-(4-prop-2-enoxyoxan-4-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide (PubChem CID 123776683) has the molecular formula C26H31F2NO4S and a molecular weight of 491.60 g/mol. Its IUPAC name is 2-[[2,5-difluoro-4-(4-prop-2-enoxyoxan-4-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide.

Molecular Properties

Compound Name2-[[2,5-difluoro-4-(4-prop-2-enoxyoxan-4-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
PubChem CID123776683
Molecular FormulaC26H31F2NO4S
Molecular Weight491.60 g/mol
Exact Mass491.19
IUPAC Name2-[[2,5-difluoro-4-(4-prop-2-enoxyoxan-4-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
SMILESC=CCOC1(c2cc(F)c(CN3C(C)CCC(c4ccccc4)S3(=O)=O)cc2F)CCOCC1
InChIInChI=1S/C26H31F2NO4S/c1-3-13-33-26(11-14-32-15-12-26)22-17-23(27)21(16-24(22)28)18-29-19(2)9-10-25(34(29,30)31)20-7-5-4-6-8-20/h3-8,16-17,19,25H,1,9-15,18H2,2H3
InChIKeyQMTAKAYKRVFXOD-UHFFFAOYSA-N
XLogP5.23
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.60
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2,5-difluoro-4-(4-prop-2-enoxyoxan-4-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
The IUPAC name of 2-[[2,5-difluoro-4-(4-prop-2-enoxyoxan-4-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide (CID 123776683) is 2-[[2,5-difluoro-4-(4-prop-2-enoxyoxan-4-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide.
What is the SMILES notation for 2-[[2,5-difluoro-4-(4-prop-2-enoxyoxan-4-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
The canonical SMILES for 2-[[2,5-difluoro-4-(4-prop-2-enoxyoxan-4-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide is C=CCOC1(c2cc(F)c(CN3C(C)CCC(c4ccccc4)S3(=O)=O)cc2F)CCOCC1.
What is the InChIKey of 2-[[2,5-difluoro-4-(4-prop-2-enoxyoxan-4-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
The InChIKey is QMTAKAYKRVFXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2NO4S/c1-3-13-33-26(11-14-32-15-12-26)22-17-23(27)21(16-24(22)28)18-29-19(2)9-10-25(34(29,30)31)20-7-5-4-6-8-20/h3-8,16-17,19,25H,1,9-15,18H2,2H3.
What are the key properties of 2-[[2,5-difluoro-4-(4-prop-2-enoxyoxan-4-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
2-[[2,5-difluoro-4-(4-prop-2-enoxyoxan-4-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide has a molecular weight of 491.60 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,5-difluoro-4-(4-prop-2-enoxyoxan-4-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide is sourced from PubChem (CID 123776683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).