2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-N-prop-2-enylpropanamide

C26H35N3O6S — CID 143656747

IUPAC2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-N-prop-2-enylpropanamide
SMILESC=CCN(O)C(=O)C(CN(c1ccc(Oc2ccc(C)cc2)cc1)S(C)(=O)=O)N1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C26H35N3O6S/c1-6-15-28(31)26(30)25(27-16-20(3)34-21(4)17-27)18-29(36(5,32)33)22-9-13-24(14-10-22)35-23-11-7-19(2)8-12-23/h6-14,20-21,25,31H,1,15-18H2,2-5H3/t20-,21+,25?
InChIKeyZWPRCEQHXZCMFK-KEVCNVLYSA-N
MW517.65 g/mol
LogP3.43
Rot. Bonds10

About 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-N-prop-2-enylpropanamide

2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-N-prop-2-enylpropanamide (PubChem CID 143656747) has the molecular formula C26H35N3O6S and a molecular weight of 517.65 g/mol. Its IUPAC name is 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-N-prop-2-enylpropanamide
PubChem CID143656747
Molecular FormulaC26H35N3O6S
Molecular Weight517.65 g/mol
Exact Mass517.22
IUPAC Name2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-N-prop-2-enylpropanamide
SMILESC=CCN(O)C(=O)C(CN(c1ccc(Oc2ccc(C)cc2)cc1)S(C)(=O)=O)N1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C26H35N3O6S/c1-6-15-28(31)26(30)25(27-16-20(3)34-21(4)17-27)18-29(36(5,32)33)22-9-13-24(14-10-22)35-23-11-7-19(2)8-12-23/h6-14,20-21,25,31H,1,15-18H2,2-5H3/t20-,21+,25?
InChIKeyZWPRCEQHXZCMFK-KEVCNVLYSA-N
XLogP3.43
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.65
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-N-prop-2-enylpropanamide?
The IUPAC name of 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-N-prop-2-enylpropanamide (CID 143656747) is 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-N-prop-2-enylpropanamide.
What is the SMILES notation for 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-N-prop-2-enylpropanamide?
The canonical SMILES for 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-N-prop-2-enylpropanamide is C=CCN(O)C(=O)C(CN(c1ccc(Oc2ccc(C)cc2)cc1)S(C)(=O)=O)N1C[C@@H](C)O[C@@H](C)C1.
What is the InChIKey of 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-N-prop-2-enylpropanamide?
The InChIKey is ZWPRCEQHXZCMFK-KEVCNVLYSA-N. The full InChI is InChI=1S/C26H35N3O6S/c1-6-15-28(31)26(30)25(27-16-20(3)34-21(4)17-27)18-29(36(5,32)33)22-9-13-24(14-10-22)35-23-11-7-19(2)8-12-23/h6-14,20-21,25,31H,1,15-18H2,2-5H3/t20-,21+,25?.
What are the key properties of 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-N-prop-2-enylpropanamide?
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-N-prop-2-enylpropanamide has a molecular weight of 517.65 g/mol, XLogP of 3.43, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-N-prop-2-enylpropanamide is sourced from PubChem (CID 143656747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).