3-(2,5-difluorophenyl)-1-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-phenylethenyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-1-methylurea

C30H33F2N3O5S — CID 139032278

IUPAC3-(2,5-difluorophenyl)-1-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-phenylethenyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-1-methylurea
SMILESC[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C=Cc3ccccc3)cc2O[C@@H]1CN(C)C(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C30H33F2N3O5S/c1-20-17-35(21(2)19-36)41(38,39)29-14-11-23(10-9-22-7-5-4-6-8-22)15-27(29)40-28(20)18-34(3)30(37)33-26-16-24(31)12-13-25(26)32/h4-16,20-21,28,36H,17-19H2,1-3H3,(H,33,37)/t20-,21-,28+/m0/s1
InChIKeyRSLDQNPUEWIABH-YHGPEZAFSA-N
MW585.67 g/mol
LogP5.07
Rot. Bonds7

About 3-(2,5-difluorophenyl)-1-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-phenylethenyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-1-methylurea

3-(2,5-difluorophenyl)-1-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-phenylethenyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-1-methylurea (PubChem CID 139032278) has the molecular formula C30H33F2N3O5S and a molecular weight of 585.67 g/mol. Its IUPAC name is 3-(2,5-difluorophenyl)-1-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-phenylethenyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-1-methylurea.

Molecular Properties

Compound Name3-(2,5-difluorophenyl)-1-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-phenylethenyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-1-methylurea
PubChem CID139032278
Molecular FormulaC30H33F2N3O5S
Molecular Weight585.67 g/mol
Exact Mass585.21
IUPAC Name3-(2,5-difluorophenyl)-1-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-phenylethenyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-1-methylurea
SMILESC[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C=Cc3ccccc3)cc2O[C@@H]1CN(C)C(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C30H33F2N3O5S/c1-20-17-35(21(2)19-36)41(38,39)29-14-11-23(10-9-22-7-5-4-6-8-22)15-27(29)40-28(20)18-34(3)30(37)33-26-16-24(31)12-13-25(26)32/h4-16,20-21,28,36H,17-19H2,1-3H3,(H,33,37)/t20-,21-,28+/m0/s1
InChIKeyRSLDQNPUEWIABH-YHGPEZAFSA-N
XLogP5.07
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.67
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

3-(2,5-difluorophenyl)-1-[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-[(E)-prop-1-enyl]-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-1-methylurea
CID 54627195
1-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-[(E)-prop-1-enyl]-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-phenylurea
CID 54624960
1-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-[(E)-prop-1-enyl]-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-phenylurea
CID 54624957
1-[[(4S,5S)-8-(2-cyclopentylethynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-(2,5-difluorophenyl)-1-methylurea
CID 54619161
(2S)-2-[(4R,5S)-5-[[benzyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-8-[(E)-2-phenylethenyl]-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54618799
(2S)-2-[(4R,5R)-5-[[benzyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-8-[(E)-2-phenylethenyl]-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54618882
(2R)-2-[(4S,5S)-5-[[benzyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-8-[(E)-2-phenylethenyl]-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54618936
N-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-[(E)-2-phenylethenyl]-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-morpholin-4-ylacetamide
CID 54618775
1-[[(4R,5R)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-(2-fluorophenyl)-1-methylurea
CID 54625910
3-(2-fluorophenyl)-1-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-1-methylurea
CID 54627323
(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-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-[(E)-prop-1-enyl]-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide
CID 54619094

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-difluorophenyl)-1-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-phenylethenyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-1-methylurea?
The IUPAC name of 3-(2,5-difluorophenyl)-1-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-phenylethenyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-1-methylurea (CID 139032278) is 3-(2,5-difluorophenyl)-1-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-phenylethenyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-1-methylurea.
What is the SMILES notation for 3-(2,5-difluorophenyl)-1-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-phenylethenyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-1-methylurea?
The canonical SMILES for 3-(2,5-difluorophenyl)-1-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-phenylethenyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-1-methylurea is C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C=Cc3ccccc3)cc2O[C@@H]1CN(C)C(=O)Nc1cc(F)ccc1F.
What is the InChIKey of 3-(2,5-difluorophenyl)-1-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-phenylethenyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-1-methylurea?
The InChIKey is RSLDQNPUEWIABH-YHGPEZAFSA-N. The full InChI is InChI=1S/C30H33F2N3O5S/c1-20-17-35(21(2)19-36)41(38,39)29-14-11-23(10-9-22-7-5-4-6-8-22)15-27(29)40-28(20)18-34(3)30(37)33-26-16-24(31)12-13-25(26)32/h4-16,20-21,28,36H,17-19H2,1-3H3,(H,33,37)/t20-,21-,28+/m0/s1.
What are the key properties of 3-(2,5-difluorophenyl)-1-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-phenylethenyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-1-methylurea?
3-(2,5-difluorophenyl)-1-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-phenylethenyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-1-methylurea has a molecular weight of 585.67 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-difluorophenyl)-1-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-phenylethenyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-1-methylurea is sourced from PubChem (CID 139032278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).