(2S)-2-[(4S,5R)-8-(2-fluorophenyl)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol

C21H27FN2O4S — CID 54619516

IUPAC(2S)-2-[(4S,5R)-8-(2-fluorophenyl)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
SMILESCNC[C@@H]1Oc2cc(-c3ccccc3F)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C
InChIInChI=1S/C21H27FN2O4S/c1-14-12-24(15(2)13-25)29(26,27)21-9-8-16(17-6-4-5-7-18(17)22)10-19(21)28-20(14)11-23-3/h4-10,14-15,20,23,25H,11-13H2,1-3H3/t14-,15-,20-/m0/s1
InChIKeyDTSMYPYKMZUDTF-AVYPCKFXSA-N
MW422.52 g/mol
LogP2.48
Rot. Bonds5

About (2S)-2-[(4S,5R)-8-(2-fluorophenyl)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol

(2S)-2-[(4S,5R)-8-(2-fluorophenyl)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol (PubChem CID 54619516) has the molecular formula C21H27FN2O4S and a molecular weight of 422.52 g/mol. Its IUPAC name is (2S)-2-[(4S,5R)-8-(2-fluorophenyl)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(4S,5R)-8-(2-fluorophenyl)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
PubChem CID54619516
Molecular FormulaC21H27FN2O4S
Molecular Weight422.52 g/mol
Exact Mass422.17
IUPAC Name(2S)-2-[(4S,5R)-8-(2-fluorophenyl)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
SMILESCNC[C@@H]1Oc2cc(-c3ccccc3F)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C
InChIInChI=1S/C21H27FN2O4S/c1-14-12-24(15(2)13-25)29(26,27)21-9-8-16(17-6-4-5-7-18(17)22)10-19(21)28-20(14)11-23-3/h4-10,14-15,20,23,25H,11-13H2,1-3H3/t14-,15-,20-/m0/s1
InChIKeyDTSMYPYKMZUDTF-AVYPCKFXSA-N
XLogP2.48
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(4S,5R)-8-(2-fluorophenyl)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol with MolForge

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Related Compounds

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-[[(4R,5R)-8-(2-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 54624266
N-[[(4R,5R)-8-(2-fluorophenyl)-2-[(2R)-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 54618650
(2S)-2-[(4S,5S)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-8-pyridin-3-yl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54619591
(2R)-2-[(4R,5R)-8-(2-fluorophenyl)-4-methyl-5-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54624964
4-[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide
CID 54626285
(2R)-2-[(4R,5S)-8-(2-fluorophenyl)-4-methyl-5-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54618756
(2R)-4-[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]but-3-yn-2-ol
CID 54621133
(2R)-2-[(4S,5R)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54620156
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
(2S)-2-[(4S,5S)-8-[2-(2-methoxyphenyl)ethynyl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54622832
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4S,5R)-8-(2-fluorophenyl)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
The IUPAC name of (2S)-2-[(4S,5R)-8-(2-fluorophenyl)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol (CID 54619516) is (2S)-2-[(4S,5R)-8-(2-fluorophenyl)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol.
What is the SMILES notation for (2S)-2-[(4S,5R)-8-(2-fluorophenyl)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
The canonical SMILES for (2S)-2-[(4S,5R)-8-(2-fluorophenyl)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol is CNC[C@@H]1Oc2cc(-c3ccccc3F)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C.
What is the InChIKey of (2S)-2-[(4S,5R)-8-(2-fluorophenyl)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
The InChIKey is DTSMYPYKMZUDTF-AVYPCKFXSA-N. The full InChI is InChI=1S/C21H27FN2O4S/c1-14-12-24(15(2)13-25)29(26,27)21-9-8-16(17-6-4-5-7-18(17)22)10-19(21)28-20(14)11-23-3/h4-10,14-15,20,23,25H,11-13H2,1-3H3/t14-,15-,20-/m0/s1.
What are the key properties of (2S)-2-[(4S,5R)-8-(2-fluorophenyl)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
(2S)-2-[(4S,5R)-8-(2-fluorophenyl)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol has a molecular weight of 422.52 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4S,5R)-8-(2-fluorophenyl)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol is sourced from PubChem (CID 54619516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).