2-fluoro-N-[[(4S,5S)-8-(4-fluorophenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide

C28H30F2N2O5S — CID 54622063

IUPAC2-fluoro-N-[[(4S,5S)-8-(4-fluorophenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide
SMILESC[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)c2ccccc2F)Oc2cc(-c3ccc(F)cc3)ccc2S1(=O)=O
InChIInChI=1S/C28H30F2N2O5S/c1-18-15-32(19(2)17-33)38(35,36)27-13-10-21(20-8-11-22(29)12-9-20)14-25(27)37-26(18)16-31(3)28(34)23-6-4-5-7-24(23)30/h4-14,18-19,26,33H,15-17H2,1-3H3/t18-,19+,26+/m0/s1
InChIKeyQYGALSHUDLABOT-GNBJCERTSA-N
MW544.62 g/mol
LogP4.17
Rot. Bonds6

About 2-fluoro-N-[[(4S,5S)-8-(4-fluorophenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide

2-fluoro-N-[[(4S,5S)-8-(4-fluorophenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide (PubChem CID 54622063) has the molecular formula C28H30F2N2O5S and a molecular weight of 544.62 g/mol. Its IUPAC name is 2-fluoro-N-[[(4S,5S)-8-(4-fluorophenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name2-fluoro-N-[[(4S,5S)-8-(4-fluorophenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide
PubChem CID54622063
Molecular FormulaC28H30F2N2O5S
Molecular Weight544.62 g/mol
Exact Mass544.18
IUPAC Name2-fluoro-N-[[(4S,5S)-8-(4-fluorophenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide
SMILESC[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)c2ccccc2F)Oc2cc(-c3ccc(F)cc3)ccc2S1(=O)=O
InChIInChI=1S/C28H30F2N2O5S/c1-18-15-32(19(2)17-33)38(35,36)27-13-10-21(20-8-11-22(29)12-9-20)14-25(27)37-26(18)16-31(3)28(34)23-6-4-5-7-24(23)30/h4-14,18-19,26,33H,15-17H2,1-3H3/t18-,19+,26+/m0/s1
InChIKeyQYGALSHUDLABOT-GNBJCERTSA-N
XLogP4.17
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.62
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-fluoro-N-[[(4S,5S)-8-(4-fluorophenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide with MolForge

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Related Compounds

2-fluoro-N-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-phenyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide
CID 54628335
(2R)-2-[(4S,5R)-5-[(dimethylamino)methyl]-8-(4-fluorophenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54624405
2-fluoro-N-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-[(E)-prop-1-enyl]-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide
CID 54621749
N-[[(4S,5S)-8-(4-fluorophenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclopropanecarboxamide
CID 54628249
3-(4-fluorophenyl)-1-[[(4R,5S)-8-(4-fluorophenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-1-methylurea
CID 54628759
2-fluoro-N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide
CID 54623257
N-[[(4R,5R)-8-(4-fluorophenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide
CID 54627046
N-[[(4R,5S)-8-(4-fluorophenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclohexanecarboxamide
CID 54627077
(2S)-2-[(4R,5S)-5-[(dimethylamino)methyl]-4-methyl-1,1-dioxo-8-phenyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54619376
(2R)-2-[(4R,5S)-8-(4-fluorophenyl)-4-methyl-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54625518
N-[[(4S,5S)-8-(2-fluorophenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpropanamide
CID 54625112
N-[[(4S,5R)-8-(3-cyanophenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-4-fluoro-N-methylbenzamide
CID 54624105

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[[(4S,5S)-8-(4-fluorophenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide?
The IUPAC name of 2-fluoro-N-[[(4S,5S)-8-(4-fluorophenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide (CID 54622063) is 2-fluoro-N-[[(4S,5S)-8-(4-fluorophenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide.
What is the SMILES notation for 2-fluoro-N-[[(4S,5S)-8-(4-fluorophenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide?
The canonical SMILES for 2-fluoro-N-[[(4S,5S)-8-(4-fluorophenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide is C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)c2ccccc2F)Oc2cc(-c3ccc(F)cc3)ccc2S1(=O)=O.
What is the InChIKey of 2-fluoro-N-[[(4S,5S)-8-(4-fluorophenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide?
The InChIKey is QYGALSHUDLABOT-GNBJCERTSA-N. The full InChI is InChI=1S/C28H30F2N2O5S/c1-18-15-32(19(2)17-33)38(35,36)27-13-10-21(20-8-11-22(29)12-9-20)14-25(27)37-26(18)16-31(3)28(34)23-6-4-5-7-24(23)30/h4-14,18-19,26,33H,15-17H2,1-3H3/t18-,19+,26+/m0/s1.
What are the key properties of 2-fluoro-N-[[(4S,5S)-8-(4-fluorophenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide?
2-fluoro-N-[[(4S,5S)-8-(4-fluorophenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide has a molecular weight of 544.62 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[[(4S,5S)-8-(4-fluorophenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide is sourced from PubChem (CID 54622063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).