[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate

C23H26N2O8S — CID 6070913

IUPAC[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c1OC
InChIInChI=1S/C23H26N2O8S/c1-30-20-8-3-5-17(23(20)31-2)9-10-22(27)33-16-21(26)24-18-6-4-7-19(15-18)34(28,29)25-11-13-32-14-12-25/h3-10,15H,11-14,16H2,1-2H3,(H,24,26)/b10-9+
InChIKeyBHKVROIHBOZJDO-MDZDMXLPSA-N
MW490.53 g/mol
LogP1.92
Rot. Bonds9

About [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate

[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate (PubChem CID 6070913) has the molecular formula C23H26N2O8S and a molecular weight of 490.53 g/mol. Its IUPAC name is [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
PubChem CID6070913
Molecular FormulaC23H26N2O8S
Molecular Weight490.53 g/mol
Exact Mass490.14
IUPAC Name[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c1OC
InChIInChI=1S/C23H26N2O8S/c1-30-20-8-3-5-17(23(20)31-2)9-10-22(27)33-16-21(26)24-18-6-4-7-19(15-18)34(28,29)25-11-13-32-14-12-25/h3-10,15H,11-14,16H2,1-2H3,(H,24,26)/b10-9+
InChIKeyBHKVROIHBOZJDO-MDZDMXLPSA-N
XLogP1.92
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 51.92
H-Bond Donors ≤ 51
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 [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate (CID 6070913) is [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate is COc1cccc(/C=C/C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c1OC.
What is the InChIKey of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
The InChIKey is BHKVROIHBOZJDO-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H26N2O8S/c1-30-20-8-3-5-17(23(20)31-2)9-10-22(27)33-16-21(26)24-18-6-4-7-19(15-18)34(28,29)25-11-13-32-14-12-25/h3-10,15H,11-14,16H2,1-2H3,(H,24,26)/b10-9+.
What are the key properties of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate has a molecular weight of 490.53 g/mol, XLogP of 1.92, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 6070913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).