(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

C28H32F2N2O4S — CID 54628277

IUPAC(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
SMILESC[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2O[C@@H]1CN(C)Cc1cccc(F)c1
InChIInChI=1S/C28H32F2N2O4S/c1-19-15-32(20(2)18-33)37(34,35)28-12-9-23(22-7-10-24(29)11-8-22)14-26(28)36-27(19)17-31(3)16-21-5-4-6-25(30)13-21/h4-14,19-20,27,33H,15-18H2,1-3H3/t19-,20+,27-/m1/s1
InChIKeyYLUIFZNBWDKEKC-IOKPGSKQSA-N
MW530.64 g/mol
LogP4.53
Rot. Bonds7

About (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

(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 (PubChem CID 54628277) has the molecular formula C28H32F2N2O4S and a molecular weight of 530.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID54628277
Molecular FormulaC28H32F2N2O4S
Molecular Weight530.64 g/mol
Exact Mass530.21
IUPAC Name(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
SMILESC[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2O[C@@H]1CN(C)Cc1cccc(F)c1
InChIInChI=1S/C28H32F2N2O4S/c1-19-15-32(20(2)18-33)37(34,35)28-12-9-23(22-7-10-24(29)11-8-22)14-26(28)36-27(19)17-31(3)16-21-5-4-6-25(30)13-21/h4-14,19-20,27,33H,15-18H2,1-3H3/t19-,20+,27-/m1/s1
InChIKeyYLUIFZNBWDKEKC-IOKPGSKQSA-N
XLogP4.53
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.64
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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-[(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
(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-[(4R,5R)-5-[[(3-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-8-[(E)-prop-1-enyl]-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54620194
(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
(2S)-2-[(4S,5R)-5-[[benzyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-8-pyridin-4-yl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54621069
(2R)-2-[(4S,5S)-8-(2-cyclopropylethynyl)-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 54620223
(2S)-2-[(4S,5R)-4-methyl-8-(4-methylphenyl)-5-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54624869
(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,5R)-8-(4-methoxyphenyl)-4-methyl-5-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 73456650
(2S)-2-[(4S,5R)-4-methyl-5-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,1-dioxo-8-pyridin-3-yl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54628318
(2S)-2-[(4S,5R)-4-methyl-8-(4-methylphenyl)-5-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54619749

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2O[C@@H]1CN(C)Cc1cccc(F)c1.
What is the InChIKey of (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?
The InChIKey is YLUIFZNBWDKEKC-IOKPGSKQSA-N. The full InChI is InChI=1S/C28H32F2N2O4S/c1-19-15-32(20(2)18-33)37(34,35)28-12-9-23(22-7-10-24(29)11-8-22)14-26(28)36-27(19)17-31(3)16-21-5-4-6-25(30)13-21/h4-14,19-20,27,33H,15-18H2,1-3H3/t19-,20+,27-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 530.64 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 54628277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).