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

C24H31FN2O5S — CID 54625112

IUPACN-[[(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
SMILESCCC(=O)N(C)C[C@H]1Oc2cc(-c3ccccc3F)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C
InChIInChI=1S/C24H31FN2O5S/c1-5-24(29)26(4)14-22-16(2)13-27(17(3)15-28)33(30,31)23-11-10-18(12-21(23)32-22)19-8-6-7-9-20(19)25/h6-12,16-17,22,28H,5,13-15H2,1-4H3/t16-,17-,22+/m0/s1
InChIKeyJFHVJEMAJAKKSY-PNLZDCPESA-N
MW478.59 g/mol
LogP3.13
Rot. Bonds6

About 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

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 (PubChem CID 54625112) has the molecular formula C24H31FN2O5S and a molecular weight of 478.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID54625112
Molecular FormulaC24H31FN2O5S
Molecular Weight478.59 g/mol
Exact Mass478.19
IUPAC NameN-[[(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
SMILESCCC(=O)N(C)C[C@H]1Oc2cc(-c3ccccc3F)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C
InChIInChI=1S/C24H31FN2O5S/c1-5-24(29)26(4)14-22-16(2)13-27(17(3)15-28)33(30,31)23-11-10-18(12-21(23)32-22)19-8-6-7-9-20(19)25/h6-12,16-17,22,28H,5,13-15H2,1-4H3/t16-,17-,22+/m0/s1
InChIKeyJFHVJEMAJAKKSY-PNLZDCPESA-N
XLogP3.13
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
(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
N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-phenylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpropanamide
CID 54619881
N-[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-phenylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpropanamide
CID 54619621
N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpropanamide
CID 54626863
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
N-[[(4R,5R)-8-(4-cyanophenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpropanamide
CID 54627105
(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
N-[[(4R,5R)-8-(cyclopenten-1-yl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpropanamide
CID 54625138
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
N-[[(4R,5S)-8-(cyclohexen-1-yl)-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 54628996

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)N(C)C[C@H]1Oc2cc(-c3ccccc3F)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C.
What is the InChIKey of 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?
The InChIKey is JFHVJEMAJAKKSY-PNLZDCPESA-N. The full InChI is InChI=1S/C24H31FN2O5S/c1-5-24(29)26(4)14-22-16(2)13-27(17(3)15-28)33(30,31)23-11-10-18(12-21(23)32-22)19-8-6-7-9-20(19)25/h6-12,16-17,22,28H,5,13-15H2,1-4H3/t16-,17-,22+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 478.59 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54625112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).