(E)-3-[2,4-bis[[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl]-5-methoxyphenyl]-1-phenylprop-2-en-1-one

C28H36N2O8S2 — CID 125114096

IUPAC(E)-3-[2,4-bis[[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl]-5-methoxyphenyl]-1-phenylprop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccccc2)c(S(=O)(=O)N2C[C@@H](C)O[C@@H](C)C2)cc1S(=O)(=O)N1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C28H36N2O8S2/c1-19-15-29(16-20(2)37-19)39(32,33)27-14-28(40(34,35)30-17-21(3)38-22(4)18-30)26(36-5)13-24(27)11-12-25(31)23-9-7-6-8-10-23/h6-14,19-22H,15-18H2,1-5H3/b12-11+/t19-,20+,21-,22+
InChIKeyIKAMAACLFKICQT-XXFNKLNESA-N
MW592.74 g/mol
LogP3.19
Rot. Bonds8

About (E)-3-[2,4-bis[[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl]-5-methoxyphenyl]-1-phenylprop-2-en-1-one

(E)-3-[2,4-bis[[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl]-5-methoxyphenyl]-1-phenylprop-2-en-1-one (PubChem CID 125114096) has the molecular formula C28H36N2O8S2 and a molecular weight of 592.74 g/mol. Its IUPAC name is (E)-3-[2,4-bis[[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl]-5-methoxyphenyl]-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[2,4-bis[[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl]-5-methoxyphenyl]-1-phenylprop-2-en-1-one
PubChem CID125114096
Molecular FormulaC28H36N2O8S2
Molecular Weight592.74 g/mol
Exact Mass592.19
IUPAC Name(E)-3-[2,4-bis[[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl]-5-methoxyphenyl]-1-phenylprop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccccc2)c(S(=O)(=O)N2C[C@@H](C)O[C@@H](C)C2)cc1S(=O)(=O)N1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C28H36N2O8S2/c1-19-15-29(16-20(2)37-19)39(32,33)27-14-28(40(34,35)30-17-21(3)38-22(4)18-30)26(36-5)13-24(27)11-12-25(31)23-9-7-6-8-10-23/h6-14,19-22H,15-18H2,1-5H3/b12-11+/t19-,20+,21-,22+
InChIKeyIKAMAACLFKICQT-XXFNKLNESA-N
XLogP3.19
TPSA119.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.74
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2,4-bis[[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl]-5-methoxyphenyl]-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-[2,4-bis[[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl]-5-methoxyphenyl]-1-phenylprop-2-en-1-one (CID 125114096) is (E)-3-[2,4-bis[[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl]-5-methoxyphenyl]-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[2,4-bis[[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl]-5-methoxyphenyl]-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-[2,4-bis[[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl]-5-methoxyphenyl]-1-phenylprop-2-en-1-one is COc1cc(/C=C/C(=O)c2ccccc2)c(S(=O)(=O)N2C[C@@H](C)O[C@@H](C)C2)cc1S(=O)(=O)N1C[C@@H](C)O[C@@H](C)C1.
What is the InChIKey of (E)-3-[2,4-bis[[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl]-5-methoxyphenyl]-1-phenylprop-2-en-1-one?
The InChIKey is IKAMAACLFKICQT-XXFNKLNESA-N. The full InChI is InChI=1S/C28H36N2O8S2/c1-19-15-29(16-20(2)37-19)39(32,33)27-14-28(40(34,35)30-17-21(3)38-22(4)18-30)26(36-5)13-24(27)11-12-25(31)23-9-7-6-8-10-23/h6-14,19-22H,15-18H2,1-5H3/b12-11+/t19-,20+,21-,22+.
What are the key properties of (E)-3-[2,4-bis[[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl]-5-methoxyphenyl]-1-phenylprop-2-en-1-one?
(E)-3-[2,4-bis[[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl]-5-methoxyphenyl]-1-phenylprop-2-en-1-one has a molecular weight of 592.74 g/mol, XLogP of 3.19, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2,4-bis[[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl]-5-methoxyphenyl]-1-phenylprop-2-en-1-one is sourced from PubChem (CID 125114096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).