(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

C25H36N2O5S — CID 54622026

IUPAC(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
SMILESCCCN(C)C[C@H]1Oc2cc(-c3ccccc3OC)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C
InChIInChI=1S/C25H36N2O5S/c1-6-13-26(4)16-24-18(2)15-27(19(3)17-28)33(29,30)25-12-11-20(14-23(25)32-24)21-9-7-8-10-22(21)31-5/h7-12,14,18-19,24,28H,6,13,15-17H2,1-5H3/t18-,19+,24-/m1/s1
InChIKeyHSEYXKASNYGPAI-YDIMBITNSA-N
MW476.64 g/mol
LogP3.47
Rot. Bonds8

About (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

(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 (PubChem CID 54622026) has the molecular formula C25H36N2O5S and a molecular weight of 476.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID54622026
Molecular FormulaC25H36N2O5S
Molecular Weight476.64 g/mol
Exact Mass476.23
IUPAC Name(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
SMILESCCCN(C)C[C@H]1Oc2cc(-c3ccccc3OC)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C
InChIInChI=1S/C25H36N2O5S/c1-6-13-26(4)16-24-18(2)15-27(19(3)17-28)33(29,30)25-12-11-20(14-23(25)32-24)21-9-7-8-10-22(21)31-5/h7-12,14,18-19,24,28H,6,13,15-17H2,1-5H3/t18-,19+,24-/m1/s1
InChIKeyHSEYXKASNYGPAI-YDIMBITNSA-N
XLogP3.47
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.64
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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
N-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide
CID 54625215
N-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N,4-dimethylbenzenesulfonamide
CID 54629689
4-fluoro-N-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylbenzenesulfonamide
CID 54618891
(2S)-2-[(4S,5R)-4-methyl-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-8-[(E)-2-phenylethenyl]-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54624045
N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyridine-3-carboxamide
CID 54618156
(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-[(4S,5S)-5-[(dimethylamino)methyl]-8-(4-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54622732
(2R)-2-[(4R,5S)-5-[(dimethylamino)methyl]-8-(3-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54625040
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCN(C)C[C@H]1Oc2cc(-c3ccccc3OC)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C.
What is the InChIKey of (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?
The InChIKey is HSEYXKASNYGPAI-YDIMBITNSA-N. The full InChI is InChI=1S/C25H36N2O5S/c1-6-13-26(4)16-24-18(2)15-27(19(3)17-28)33(29,30)25-12-11-20(14-23(25)32-24)21-9-7-8-10-22(21)31-5/h7-12,14,18-19,24,28H,6,13,15-17H2,1-5H3/t18-,19+,24-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 476.64 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 54622026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).