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

C26H31F2NO4S — CID 118232471

IUPAC(3S,6R)-2-[[2,5-difluoro-4-(4-prop-2-enoxyoxan-4-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
SMILESC=CCOC1(c2cc(F)c(CN3[C@@H](C)CC[C@H](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/t19-,25+/m0/s1
InChIKeyQMTAKAYKRVFXOD-UQBPGWFLSA-N
MW491.60 g/mol
LogP5.23
Rot. Bonds7

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

(3S,6R)-2-[[2,5-difluoro-4-(4-prop-2-enoxyoxan-4-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide (PubChem CID 118232471) has the molecular formula C26H31F2NO4S and a molecular weight of 491.60 g/mol. Its IUPAC name is (3S,6R)-2-[[2,5-difluoro-4-(4-prop-2-enoxyoxan-4-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide.

Molecular Properties

Compound Name(3S,6R)-2-[[2,5-difluoro-4-(4-prop-2-enoxyoxan-4-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
PubChem CID118232471
Molecular FormulaC26H31F2NO4S
Molecular Weight491.60 g/mol
Exact Mass491.19
IUPAC Name(3S,6R)-2-[[2,5-difluoro-4-(4-prop-2-enoxyoxan-4-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
SMILESC=CCOC1(c2cc(F)c(CN3[C@@H](C)CC[C@H](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/t19-,25+/m0/s1
InChIKeyQMTAKAYKRVFXOD-UQBPGWFLSA-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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Related Compounds

US9751873, Example 138
CID 118222917
US9751873, Example 125
CID 118222923
US9751873, Example 119
CID 118222965
US9751873, Example 124
CID 118222975
US9751873, Example 100
CID 118222980
US9751873, Example 134
CID 118223003
US9751873, Example 57
CID 118223097
US9751873, Example 101
CID 118223159
US9751873, Example 137
CID 118223160
(5R)-4-benzyl-5-[(4-fluorophenyl)methoxymethyl]-1,3,4-oxathiazinane 3,3-dioxide
CID 49865978
4-(Benzylsulfonyl)-2-(4-(trifluoromethyl)phenyl)morpholine
CID 56763900
(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-methylsulfonylethyl)-1,3-oxazinan-2-one
CID 58109476

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-2-[[2,5-difluoro-4-(4-prop-2-enoxyoxan-4-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
The IUPAC name of (3S,6R)-2-[[2,5-difluoro-4-(4-prop-2-enoxyoxan-4-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide (CID 118232471) is (3S,6R)-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 (3S,6R)-2-[[2,5-difluoro-4-(4-prop-2-enoxyoxan-4-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
The canonical SMILES for (3S,6R)-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(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)cc2F)CCOCC1.
What is the InChIKey of (3S,6R)-2-[[2,5-difluoro-4-(4-prop-2-enoxyoxan-4-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
The InChIKey is QMTAKAYKRVFXOD-UQBPGWFLSA-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/t19-,25+/m0/s1.
What are the key properties of (3S,6R)-2-[[2,5-difluoro-4-(4-prop-2-enoxyoxan-4-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
(3S,6R)-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 (3S,6R)-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 118232471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).