(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

C24H33FN2O4S — CID 54625518

IUPAC(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
SMILESCCCN(C)C[C@H]1Oc2cc(-c3ccc(F)cc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C
InChIInChI=1S/C24H33FN2O4S/c1-5-12-26(4)15-23-17(2)14-27(18(3)16-28)32(29,30)24-11-8-20(13-22(24)31-23)19-6-9-21(25)10-7-19/h6-11,13,17-18,23,28H,5,12,14-16H2,1-4H3/t17-,18-,23-/m1/s1
InChIKeyQZFJDHDBBHYKPX-PMAPCBKXSA-N
MW464.60 g/mol
LogP3.60
Rot. Bonds7

About (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

(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 (PubChem CID 54625518) has the molecular formula C24H33FN2O4S and a molecular weight of 464.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID54625518
Molecular FormulaC24H33FN2O4S
Molecular Weight464.60 g/mol
Exact Mass464.21
IUPAC Name(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
SMILESCCCN(C)C[C@H]1Oc2cc(-c3ccc(F)cc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C
InChIInChI=1S/C24H33FN2O4S/c1-5-12-26(4)15-23-17(2)14-27(18(3)16-28)32(29,30)24-11-8-20(13-22(24)31-23)19-6-9-21(25)10-7-19/h6-11,13,17-18,23,28H,5,12,14-16H2,1-4H3/t17-,18-,23-/m1/s1
InChIKeyQZFJDHDBBHYKPX-PMAPCBKXSA-N
XLogP3.60
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(2R)-2-[(4S,5S)-4-methyl-8-(4-methylphenyl)-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54622572
(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
(2R)-2-[(4S,5S)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54631168
(2S)-2-[(4R,5S)-8-(4-fluorophenyl)-5-[[(3-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54628277
(2S)-2-[(4R,5S)-8-(2-methoxyphenyl)-4-methyl-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54622026
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
(2R)-2-[(4S,5S)-8-[2-(3-fluorophenyl)ethynyl]-4-methyl-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54622849
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
(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
(2S)-2-[(4S,5S)-5-[[benzyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-8-phenyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54628139
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
(2S)-2-[(4R,5R)-4-methyl-8-(3-methylbut-1-ynyl)-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54629966

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCN(C)C[C@H]1Oc2cc(-c3ccc(F)cc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C.
What is the InChIKey of (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?
The InChIKey is QZFJDHDBBHYKPX-PMAPCBKXSA-N. The full InChI is InChI=1S/C24H33FN2O4S/c1-5-12-26(4)15-23-17(2)14-27(18(3)16-28)32(29,30)24-11-8-20(13-22(24)31-23)19-6-9-21(25)10-7-19/h6-11,13,17-18,23,28H,5,12,14-16H2,1-4H3/t17-,18-,23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 464.60 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 54625518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).