ethyl 5-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-4-methylpenta-2,4-dienoate

C21H23NO5S — CID 72747886

IUPACethyl 5-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-4-methylpenta-2,4-dienoate
SMILESCCOC(=O)C=CC(C)=Cc1ccc(NS(=O)(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C21H23NO5S/c1-4-27-21(23)14-5-16(2)15-17-6-8-18(9-7-17)22-28(24,25)20-12-10-19(26-3)11-13-20/h5-15,22H,4H2,1-3H3
InChIKeyIMSSHEQIACIRPM-UHFFFAOYSA-N
MW401.48 g/mol
LogP4.02
Rot. Bonds8

About ethyl 5-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-4-methylpenta-2,4-dienoate

ethyl 5-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-4-methylpenta-2,4-dienoate (PubChem CID 72747886) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is ethyl 5-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-4-methylpenta-2,4-dienoate.

Molecular Properties

Compound Nameethyl 5-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-4-methylpenta-2,4-dienoate
PubChem CID72747886
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Nameethyl 5-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-4-methylpenta-2,4-dienoate
SMILESCCOC(=O)C=CC(C)=Cc1ccc(NS(=O)(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C21H23NO5S/c1-4-27-21(23)14-5-16(2)15-17-6-8-18(9-7-17)22-28(24,25)20-12-10-19(26-3)11-13-20/h5-15,22H,4H2,1-3H3
InChIKeyIMSSHEQIACIRPM-UHFFFAOYSA-N
XLogP4.02
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2E,4E,6E)-7-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-6-methylhepta-2,4,6-trienoate
CID 11384927
ethyl 4-[4-[(4-ethoxyphenyl)sulfamoyl]anilino]-4-oxobut-2-enoate
CID 3367532
ethyl (E)-3-[4-[(4-fluorophenyl)sulfonylamino]phenyl]prop-2-enoate
CID 35951214
(E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 2345488
4-ethoxy-N-(4-methoxyphenyl)benzenesulfonamide
CID 4202178
2-phenoxyethyl (E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate
CID 35519063
ethyl N-[(Z)-1-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]ethylideneamino]carbamate
CID 9075807
(E)-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-3-(4-methoxyphenyl)-2-phenylprop-2-enamide
CID 126180329
(2-ethyl-1,3-thiazol-4-yl)methyl (E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate
CID 24670798
(2E,4E)-5-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-4-methylpenta-2,4-dienoic acid
CID 11176374
N-[4-(4-ethoxyanilino)phenyl]-4-methoxybenzenesulfonamide
CID 112987708
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate
CID 43029907

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-4-methylpenta-2,4-dienoate?
The IUPAC name of ethyl 5-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-4-methylpenta-2,4-dienoate (CID 72747886) is ethyl 5-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-4-methylpenta-2,4-dienoate.
What is the SMILES notation for ethyl 5-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-4-methylpenta-2,4-dienoate?
The canonical SMILES for ethyl 5-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-4-methylpenta-2,4-dienoate is CCOC(=O)C=CC(C)=Cc1ccc(NS(=O)(=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of ethyl 5-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-4-methylpenta-2,4-dienoate?
The InChIKey is IMSSHEQIACIRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5S/c1-4-27-21(23)14-5-16(2)15-17-6-8-18(9-7-17)22-28(24,25)20-12-10-19(26-3)11-13-20/h5-15,22H,4H2,1-3H3.
What are the key properties of ethyl 5-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-4-methylpenta-2,4-dienoate?
ethyl 5-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-4-methylpenta-2,4-dienoate has a molecular weight of 401.48 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-4-methylpenta-2,4-dienoate is sourced from PubChem (CID 72747886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).