methyl 5-[2-[(E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C23H28N2O7S — CID 41383228

IUPACmethyl 5-[2-[(E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)c2[nH]c(C)c(C(=O)OC)c2C)cc1
InChIInChI=1S/C23H28N2O7S/c1-6-25(7-2)33(29,30)18-11-8-17(9-12-18)10-13-20(27)32-14-19(26)22-15(3)21(16(4)24-22)23(28)31-5/h8-13,24H,6-7,14H2,1-5H3/b13-10+
InChIKeyFOGLFGJLZHRQET-JLHYYAGUSA-N
MW476.55 g/mol
LogP2.89
Rot. Bonds10

About methyl 5-[2-[(E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[2-[(E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 41383228) has the molecular formula C23H28N2O7S and a molecular weight of 476.55 g/mol. Its IUPAC name is methyl 5-[2-[(E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-[(E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID41383228
Molecular FormulaC23H28N2O7S
Molecular Weight476.55 g/mol
Exact Mass476.16
IUPAC Namemethyl 5-[2-[(E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)c2[nH]c(C)c(C(=O)OC)c2C)cc1
InChIInChI=1S/C23H28N2O7S/c1-6-25(7-2)33(29,30)18-11-8-17(9-12-18)10-13-20(27)32-14-19(26)22-15(3)21(16(4)24-22)23(28)31-5/h8-13,24H,6-7,14H2,1-5H3/b13-10+
InChIKeyFOGLFGJLZHRQET-JLHYYAGUSA-N
XLogP2.89
TPSA122.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(4-methylanilino)-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 2579057
[2-(4-ethoxyphenyl)-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 31114886
methyl 5-[2-[6-(diethylsulfamoyl)benzotriazol-1-yl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 31471997
(2-anilino-2-oxoethyl) (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 2579080
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 2578921
ethyl 5-[2-[3-(3-fluorophenyl)prop-2-enoyloxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 4207086
methyl 4-[2-[benzenesulfonyl(ethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42673062
ethyl 5-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 27902152
(2-benzamido-2-oxoethyl) (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 55315296
ethyl (Z)-3-(4-methylsulfonylphenyl)prop-2-enoate
CID 86308026
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 6116132
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 41144436

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[(E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[2-[(E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 41383228) is methyl 5-[2-[(E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[2-[(E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[2-[(E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)c2[nH]c(C)c(C(=O)OC)c2C)cc1.
What is the InChIKey of methyl 5-[2-[(E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is FOGLFGJLZHRQET-JLHYYAGUSA-N. The full InChI is InChI=1S/C23H28N2O7S/c1-6-25(7-2)33(29,30)18-11-8-17(9-12-18)10-13-20(27)32-14-19(26)22-15(3)21(16(4)24-22)23(28)31-5/h8-13,24H,6-7,14H2,1-5H3/b13-10+.
What are the key properties of methyl 5-[2-[(E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[2-[(E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 476.55 g/mol, XLogP of 2.89, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[(E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 41383228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).