(2S)-1-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-4-[(2R,5S)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazinan-5-yl]but-3-yn-2-ol

C36H33BrN2O6S2 — CID 53232076

IUPAC(2S)-1-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-4-[(2R,5S)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazinan-5-yl]but-3-yn-2-ol
SMILESCc1ccc(S(=O)(=O)N2C[C@H](C#C[C@@H](O)Cc3cn(S(=O)(=O)c4ccc(C)cc4)c4cccc(Br)c34)CO[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C36H33BrN2O6S2/c1-25-11-17-31(18-12-25)46(41,42)38-23-29(35-33(37)9-6-10-34(35)38)21-30(40)16-15-27-22-39(36(45-24-27)28-7-4-3-5-8-28)47(43,44)32-19-13-26(2)14-20-32/h3-14,17-20,23,27,30,36,40H,21-22,24H2,1-2H3/t27-,30+,36+/m0/s1
InChIKeyRMZNEYVWXXZGQM-AYCMIQGHSA-N
MW733.71 g/mol
LogP6.20
Rot. Bonds7

About (2S)-1-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-4-[(2R,5S)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazinan-5-yl]but-3-yn-2-ol

(2S)-1-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-4-[(2R,5S)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazinan-5-yl]but-3-yn-2-ol (PubChem CID 53232076) has the molecular formula C36H33BrN2O6S2 and a molecular weight of 733.71 g/mol. Its IUPAC name is (2S)-1-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-4-[(2R,5S)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazinan-5-yl]but-3-yn-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-4-[(2R,5S)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazinan-5-yl]but-3-yn-2-ol
PubChem CID53232076
Molecular FormulaC36H33BrN2O6S2
Molecular Weight733.71 g/mol
Exact Mass732.10
IUPAC Name(2S)-1-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-4-[(2R,5S)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazinan-5-yl]but-3-yn-2-ol
SMILESCc1ccc(S(=O)(=O)N2C[C@H](C#C[C@@H](O)Cc3cn(S(=O)(=O)c4ccc(C)cc4)c4cccc(Br)c34)CO[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C36H33BrN2O6S2/c1-25-11-17-31(18-12-25)46(41,42)38-23-29(35-33(37)9-6-10-34(35)38)21-30(40)16-15-27-22-39(36(45-24-27)28-7-4-3-5-8-28)47(43,44)32-19-13-26(2)14-20-32/h3-14,17-20,23,27,30,36,40H,21-22,24H2,1-2H3/t27-,30+,36+/m0/s1
InChIKeyRMZNEYVWXXZGQM-AYCMIQGHSA-N
XLogP6.20
TPSA105.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.71
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-1-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-4-[(2R,5S)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazinan-5-yl]but-3-yn-2-ol with MolForge

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Related Compounds

5-[[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carbaldehyde
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3-bromo-1-(4-methylphenyl)sulfonyl-4-prop-2-enylindole
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(2R,4R)-3-(4-methylphenyl)sulfonyl-2,4-diphenyl-1,3-oxazolidine
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4-bromo-3-(2,2-dibromoethenyl)-1-(4-methylphenyl)sulfonylindole
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3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazinane
CID 46707965
4-bromo-1-(4-fluorophenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole
CID 10004719
methyl (2S)-2-amino-3-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]propanoate
CID 90443816
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CID 576319
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CID 15202390
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(2S,5S)-5-benzyl-2-ethenyl-4-(4-methylphenyl)sulfonylmorpholine
CID 102266547

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-4-[(2R,5S)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazinan-5-yl]but-3-yn-2-ol?
The IUPAC name of (2S)-1-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-4-[(2R,5S)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazinan-5-yl]but-3-yn-2-ol (CID 53232076) is (2S)-1-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-4-[(2R,5S)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazinan-5-yl]but-3-yn-2-ol.
What is the SMILES notation for (2S)-1-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-4-[(2R,5S)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazinan-5-yl]but-3-yn-2-ol?
The canonical SMILES for (2S)-1-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-4-[(2R,5S)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazinan-5-yl]but-3-yn-2-ol is Cc1ccc(S(=O)(=O)N2C[C@H](C#C[C@@H](O)Cc3cn(S(=O)(=O)c4ccc(C)cc4)c4cccc(Br)c34)CO[C@@H]2c2ccccc2)cc1.
What is the InChIKey of (2S)-1-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-4-[(2R,5S)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazinan-5-yl]but-3-yn-2-ol?
The InChIKey is RMZNEYVWXXZGQM-AYCMIQGHSA-N. The full InChI is InChI=1S/C36H33BrN2O6S2/c1-25-11-17-31(18-12-25)46(41,42)38-23-29(35-33(37)9-6-10-34(35)38)21-30(40)16-15-27-22-39(36(45-24-27)28-7-4-3-5-8-28)47(43,44)32-19-13-26(2)14-20-32/h3-14,17-20,23,27,30,36,40H,21-22,24H2,1-2H3/t27-,30+,36+/m0/s1.
What are the key properties of (2S)-1-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-4-[(2R,5S)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazinan-5-yl]but-3-yn-2-ol?
(2S)-1-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-4-[(2R,5S)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazinan-5-yl]but-3-yn-2-ol has a molecular weight of 733.71 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-4-[(2R,5S)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazinan-5-yl]but-3-yn-2-ol is sourced from PubChem (CID 53232076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).