3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenoxy]-5-(3-methylbut-2-enoxy)-N-(1-methylpyrazol-3-yl)benzamide

C28H34N4O6S — CID 70691949

IUPAC3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenoxy]-5-(3-methylbut-2-enoxy)-N-(1-methylpyrazol-3-yl)benzamide
SMILESCC(C)=CCOc1cc(Oc2ccc(S(=O)(=O)N3C[C@@H](C)O[C@@H](C)C3)cc2)cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=1S/C28H34N4O6S/c1-19(2)11-13-36-24-14-22(28(33)29-27-10-12-31(5)30-27)15-25(16-24)38-23-6-8-26(9-7-23)39(34,35)32-17-20(3)37-21(4)18-32/h6-12,14-16,20-21H,13,17-18H2,1-5H3,(H,29,30,33)/t20-,21+
InChIKeyVIMXYGAGYOVMFS-OYRHEFFESA-N
MW554.67 g/mol
LogP4.61
Rot. Bonds9

About 3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenoxy]-5-(3-methylbut-2-enoxy)-N-(1-methylpyrazol-3-yl)benzamide

3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenoxy]-5-(3-methylbut-2-enoxy)-N-(1-methylpyrazol-3-yl)benzamide (PubChem CID 70691949) has the molecular formula C28H34N4O6S and a molecular weight of 554.67 g/mol. Its IUPAC name is 3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenoxy]-5-(3-methylbut-2-enoxy)-N-(1-methylpyrazol-3-yl)benzamide.

Molecular Properties

Compound Name3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenoxy]-5-(3-methylbut-2-enoxy)-N-(1-methylpyrazol-3-yl)benzamide
PubChem CID70691949
Molecular FormulaC28H34N4O6S
Molecular Weight554.67 g/mol
Exact Mass554.22
IUPAC Name3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenoxy]-5-(3-methylbut-2-enoxy)-N-(1-methylpyrazol-3-yl)benzamide
SMILESCC(C)=CCOc1cc(Oc2ccc(S(=O)(=O)N3C[C@@H](C)O[C@@H](C)C3)cc2)cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=1S/C28H34N4O6S/c1-19(2)11-13-36-24-14-22(28(33)29-27-10-12-31(5)30-27)15-25(16-24)38-23-6-8-26(9-7-23)39(34,35)32-17-20(3)37-21(4)18-32/h6-12,14-16,20-21H,13,17-18H2,1-5H3,(H,29,30,33)/t20-,21+
InChIKeyVIMXYGAGYOVMFS-OYRHEFFESA-N
XLogP4.61
TPSA111.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.67
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenoxy]-5-(3-methylbut-2-enoxy)-N-(1-methylpyrazol-3-yl)benzamide?
The IUPAC name of 3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenoxy]-5-(3-methylbut-2-enoxy)-N-(1-methylpyrazol-3-yl)benzamide (CID 70691949) is 3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenoxy]-5-(3-methylbut-2-enoxy)-N-(1-methylpyrazol-3-yl)benzamide.
What is the SMILES notation for 3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenoxy]-5-(3-methylbut-2-enoxy)-N-(1-methylpyrazol-3-yl)benzamide?
The canonical SMILES for 3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenoxy]-5-(3-methylbut-2-enoxy)-N-(1-methylpyrazol-3-yl)benzamide is CC(C)=CCOc1cc(Oc2ccc(S(=O)(=O)N3C[C@@H](C)O[C@@H](C)C3)cc2)cc(C(=O)Nc2ccn(C)n2)c1.
What is the InChIKey of 3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenoxy]-5-(3-methylbut-2-enoxy)-N-(1-methylpyrazol-3-yl)benzamide?
The InChIKey is VIMXYGAGYOVMFS-OYRHEFFESA-N. The full InChI is InChI=1S/C28H34N4O6S/c1-19(2)11-13-36-24-14-22(28(33)29-27-10-12-31(5)30-27)15-25(16-24)38-23-6-8-26(9-7-23)39(34,35)32-17-20(3)37-21(4)18-32/h6-12,14-16,20-21H,13,17-18H2,1-5H3,(H,29,30,33)/t20-,21+.
What are the key properties of 3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenoxy]-5-(3-methylbut-2-enoxy)-N-(1-methylpyrazol-3-yl)benzamide?
3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenoxy]-5-(3-methylbut-2-enoxy)-N-(1-methylpyrazol-3-yl)benzamide has a molecular weight of 554.67 g/mol, XLogP of 4.61, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenoxy]-5-(3-methylbut-2-enoxy)-N-(1-methylpyrazol-3-yl)benzamide is sourced from PubChem (CID 70691949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).