[2-(2,6-dimethylanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate

C23H26N2O6S — CID 2367802

IUPAC[2-(2,6-dimethylanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
SMILESCc1cccc(C)c1NC(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C23H26N2O6S/c1-17-4-3-5-18(2)23(17)24-21(26)16-31-22(27)11-8-19-6-9-20(10-7-19)32(28,29)25-12-14-30-15-13-25/h3-11H,12-16H2,1-2H3,(H,24,26)/b11-8+
InChIKeyQUWINFDIQNMTMB-DHZHZOJOSA-N
MW458.54 g/mol
LogP2.52
Rot. Bonds7

About [2-(2,6-dimethylanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate

[2-(2,6-dimethylanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate (PubChem CID 2367802) has the molecular formula C23H26N2O6S and a molecular weight of 458.54 g/mol. Its IUPAC name is [2-(2,6-dimethylanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2,6-dimethylanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
PubChem CID2367802
Molecular FormulaC23H26N2O6S
Molecular Weight458.54 g/mol
Exact Mass458.15
IUPAC Name[2-(2,6-dimethylanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
SMILESCc1cccc(C)c1NC(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C23H26N2O6S/c1-17-4-3-5-18(2)23(17)24-21(26)16-31-22(27)11-8-19-6-9-20(10-7-19)32(28,29)25-12-14-30-15-13-25/h3-11H,12-16H2,1-2H3,(H,24,26)/b11-8+
InChIKeyQUWINFDIQNMTMB-DHZHZOJOSA-N
XLogP2.52
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [2-(2,6-dimethylanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
The IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate (CID 2367802) is [2-(2,6-dimethylanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate.
What is the SMILES notation for [2-(2,6-dimethylanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
The canonical SMILES for [2-(2,6-dimethylanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate is Cc1cccc(C)c1NC(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of [2-(2,6-dimethylanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
The InChIKey is QUWINFDIQNMTMB-DHZHZOJOSA-N. The full InChI is InChI=1S/C23H26N2O6S/c1-17-4-3-5-18(2)23(17)24-21(26)16-31-22(27)11-8-19-6-9-20(10-7-19)32(28,29)25-12-14-30-15-13-25/h3-11H,12-16H2,1-2H3,(H,24,26)/b11-8+.
What are the key properties of [2-(2,6-dimethylanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
[2-(2,6-dimethylanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate has a molecular weight of 458.54 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate is sourced from PubChem (CID 2367802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).