2-[2,5-difluoro-4-[[(3S,6R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]acetamide

C21H26F2N2O3S — CID 139541831

IUPAC2-[2,5-difluoro-4-[[(3S,6R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]acetamide
SMILESC=C/C(=C\C=C/C)[C@H]1CC[C@H](C)N(Cc2cc(F)c(CC(N)=O)cc2F)S1(=O)=O
InChIInChI=1S/C21H26F2N2O3S/c1-4-6-7-15(5-2)20-9-8-14(3)25(29(20,27)28)13-17-11-18(22)16(10-19(17)23)12-21(24)26/h4-7,10-11,14,20H,2,8-9,12-13H2,1,3H3,(H2,24,26)/b6-4-,15-7+/t14-,20+/m0/s1
InChIKeyMRVBCLJDXMLRQC-CYHKMBCTSA-N
MW424.51 g/mol
LogP3.36
Rot. Bonds7

About 2-[2,5-difluoro-4-[[(3S,6R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]acetamide

2-[2,5-difluoro-4-[[(3S,6R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]acetamide (PubChem CID 139541831) has the molecular formula C21H26F2N2O3S and a molecular weight of 424.51 g/mol. Its IUPAC name is 2-[2,5-difluoro-4-[[(3S,6R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]acetamide.

Molecular Properties

Compound Name2-[2,5-difluoro-4-[[(3S,6R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]acetamide
PubChem CID139541831
Molecular FormulaC21H26F2N2O3S
Molecular Weight424.51 g/mol
Exact Mass424.16
IUPAC Name2-[2,5-difluoro-4-[[(3S,6R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]acetamide
SMILESC=C/C(=C\C=C/C)[C@H]1CC[C@H](C)N(Cc2cc(F)c(CC(N)=O)cc2F)S1(=O)=O
InChIInChI=1S/C21H26F2N2O3S/c1-4-6-7-15(5-2)20-9-8-14(3)25(29(20,27)28)13-17-11-18(22)16(10-19(17)23)12-21(24)26/h4-7,10-11,14,20H,2,8-9,12-13H2,1,3H3,(H2,24,26)/b6-4-,15-7+/t14-,20+/m0/s1
InChIKeyMRVBCLJDXMLRQC-CYHKMBCTSA-N
XLogP3.36
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2,5-difluoro-4-[[(3S,6R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]acetamide with MolForge

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Related Compounds

2-[3-[4-[[Benzylsulfonyl(2-methylpropyl)amino]methyl]phenyl]phenyl]acetamide
CID 71622670
N-hydroxy-2-[4-[[propan-2-yl-(2,3,4,5-tetrafluorophenyl)sulfonylamino]methyl]phenyl]acetamide
CID 155155612
US9751873, Example 115
CID 118223101
4-fluoro-N-[2-(4-methylpiperidin-1-yl)sulfonylethyl]benzamide
CID 7423331
N-[(4-fluorophenyl)methyl]-1-propylsulfonylpiperidine-4-carboxamide
CID 3319672
2-[4-[4-[[Benzylsulfonyl(2-methylpropyl)amino]methyl]phenyl]phenyl]acetamide
CID 90656079
(3S)-2-ethyl-1,1-dioxo-N-[(2,3,4-trifluorophenyl)methyl]thiazinane-3-carboxamide
CID 71461561
US10059668, Example 46
CID 129098141
US10059668, Example 47
CID 129098169
N-[2-(2-methylpiperidin-1-yl)sulfonylethyl]benzamide
CID 18582812
N-(1-ethylsulfonylpiperidin-4-yl)-2-(2-fluorophenyl)acetamide
CID 38174080
N-[1-(4-methylphenyl)propyl]-1-(methylsulfonyl)piperidine-4-carboxamide
CID 47001330

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-difluoro-4-[[(3S,6R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]acetamide?
The IUPAC name of 2-[2,5-difluoro-4-[[(3S,6R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]acetamide (CID 139541831) is 2-[2,5-difluoro-4-[[(3S,6R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]acetamide.
What is the SMILES notation for 2-[2,5-difluoro-4-[[(3S,6R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]acetamide?
The canonical SMILES for 2-[2,5-difluoro-4-[[(3S,6R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]acetamide is C=C/C(=C\C=C/C)[C@H]1CC[C@H](C)N(Cc2cc(F)c(CC(N)=O)cc2F)S1(=O)=O.
What is the InChIKey of 2-[2,5-difluoro-4-[[(3S,6R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]acetamide?
The InChIKey is MRVBCLJDXMLRQC-CYHKMBCTSA-N. The full InChI is InChI=1S/C21H26F2N2O3S/c1-4-6-7-15(5-2)20-9-8-14(3)25(29(20,27)28)13-17-11-18(22)16(10-19(17)23)12-21(24)26/h4-7,10-11,14,20H,2,8-9,12-13H2,1,3H3,(H2,24,26)/b6-4-,15-7+/t14-,20+/m0/s1.
What are the key properties of 2-[2,5-difluoro-4-[[(3S,6R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]acetamide?
2-[2,5-difluoro-4-[[(3S,6R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]acetamide has a molecular weight of 424.51 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-difluoro-4-[[(3S,6R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]acetamide is sourced from PubChem (CID 139541831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).