[2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

C25H30N2O10S — CID 6163290

IUPAC[2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(S(=O)(=O)N2CCOCC2)ccc1NC(=O)COC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C25H30N2O10S/c1-32-20-15-18(38(30,31)27-9-11-36-12-10-27)6-7-19(20)26-23(28)16-37-24(29)8-5-17-13-21(33-2)25(35-4)22(14-17)34-3/h5-8,13-15H,9-12,16H2,1-4H3,(H,26,28)/b8-5+
InChIKeyULZBYDZFBXNFOM-VMPITWQZSA-N
MW550.59 g/mol
LogP1.94
Rot. Bonds11

About [2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

[2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (PubChem CID 6163290) has the molecular formula C25H30N2O10S and a molecular weight of 550.59 g/mol. Its IUPAC name is [2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
PubChem CID6163290
Molecular FormulaC25H30N2O10S
Molecular Weight550.59 g/mol
Exact Mass550.16
IUPAC Name[2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(S(=O)(=O)N2CCOCC2)ccc1NC(=O)COC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C25H30N2O10S/c1-32-20-15-18(38(30,31)27-9-11-36-12-10-27)6-7-19(20)26-23(28)16-37-24(29)8-5-17-13-21(33-2)25(35-4)22(14-17)34-3/h5-8,13-15H,9-12,16H2,1-4H3,(H,26,28)/b8-5+
InChIKeyULZBYDZFBXNFOM-VMPITWQZSA-N
XLogP1.94
TPSA138.93 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.59
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-methoxy-4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (CID 6163290) is [2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is COc1cc(S(=O)(=O)N2CCOCC2)ccc1NC(=O)COC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of [2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The InChIKey is ULZBYDZFBXNFOM-VMPITWQZSA-N. The full InChI is InChI=1S/C25H30N2O10S/c1-32-20-15-18(38(30,31)27-9-11-36-12-10-27)6-7-19(20)26-23(28)16-37-24(29)8-5-17-13-21(33-2)25(35-4)22(14-17)34-3/h5-8,13-15H,9-12,16H2,1-4H3,(H,26,28)/b8-5+.
What are the key properties of [2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
[2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate has a molecular weight of 550.59 g/mol, XLogP of 1.94, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 6163290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).