ethyl (E)-3-[2-[(4-acetylphenyl)sulfonylamino]anilino]-2-cyanoprop-2-enoate

C20H19N3O5S — CID 26949777

IUPACethyl (E)-3-[2-[(4-acetylphenyl)sulfonylamino]anilino]-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1ccccc1NS(=O)(=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C20H19N3O5S/c1-3-28-20(25)16(12-21)13-22-18-6-4-5-7-19(18)23-29(26,27)17-10-8-15(9-11-17)14(2)24/h4-11,13,22-23H,3H2,1-2H3/b16-13+
InChIKeyRIDQPKYZEUPOMI-DTQAZKPQSA-N
MW413.46 g/mol
LogP3.07
Rot. Bonds8

About ethyl (E)-3-[2-[(4-acetylphenyl)sulfonylamino]anilino]-2-cyanoprop-2-enoate

ethyl (E)-3-[2-[(4-acetylphenyl)sulfonylamino]anilino]-2-cyanoprop-2-enoate (PubChem CID 26949777) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is ethyl (E)-3-[2-[(4-acetylphenyl)sulfonylamino]anilino]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-[(4-acetylphenyl)sulfonylamino]anilino]-2-cyanoprop-2-enoate
PubChem CID26949777
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC Nameethyl (E)-3-[2-[(4-acetylphenyl)sulfonylamino]anilino]-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1ccccc1NS(=O)(=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C20H19N3O5S/c1-3-28-20(25)16(12-21)13-22-18-6-4-5-7-19(18)23-29(26,27)17-10-8-15(9-11-17)14(2)24/h4-11,13,22-23H,3H2,1-2H3/b16-13+
InChIKeyRIDQPKYZEUPOMI-DTQAZKPQSA-N
XLogP3.07
TPSA125.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-2-cyano-3-[2-[(4-ethylphenyl)sulfonylamino]anilino]prop-2-enoate
CID 7594504
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ethyl (Z)-2-cyano-3-[2-[(3-fluorophenyl)sulfonylamino]anilino]prop-2-enoate
CID 47006139
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ethyl (E)-3-[2-[[5-(acetamidomethyl)thiophen-2-yl]sulfonylamino]anilino]-2-cyanoprop-2-enoate
CID 16553789
ethyl (E)-2-cyano-3-(2-propoxyanilino)prop-2-enoate
CID 8812471
ethyl (Z)-2-cyano-3-(2,3-dichloroanilino)prop-2-enoate
CID 41386519
ethyl (Z)-2-cyano-3-[4-(propan-2-ylcarbamoyl)anilino]prop-2-enoate
CID 26157739
ethyl (E)-2-cyano-3-[(4-methylbenzoyl)amino]prop-2-enoate
CID 35580175
ethyl (E)-3-[3-[(3-chlorophenyl)sulfamoyl]anilino]-2-cyanoprop-2-enoate
CID 8811209
ethyl (E)-2-cyano-3-(4-phenoxyanilino)prop-2-enoate
CID 17154952
ethyl 2-cyano-3-(2,6-dimethylanilino)prop-2-enoate
CID 70458010

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-[(4-acetylphenyl)sulfonylamino]anilino]-2-cyanoprop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-[(4-acetylphenyl)sulfonylamino]anilino]-2-cyanoprop-2-enoate (CID 26949777) is ethyl (E)-3-[2-[(4-acetylphenyl)sulfonylamino]anilino]-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-[(4-acetylphenyl)sulfonylamino]anilino]-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-[(4-acetylphenyl)sulfonylamino]anilino]-2-cyanoprop-2-enoate is CCOC(=O)/C(C#N)=C/Nc1ccccc1NS(=O)(=O)c1ccc(C(C)=O)cc1.
What is the InChIKey of ethyl (E)-3-[2-[(4-acetylphenyl)sulfonylamino]anilino]-2-cyanoprop-2-enoate?
The InChIKey is RIDQPKYZEUPOMI-DTQAZKPQSA-N. The full InChI is InChI=1S/C20H19N3O5S/c1-3-28-20(25)16(12-21)13-22-18-6-4-5-7-19(18)23-29(26,27)17-10-8-15(9-11-17)14(2)24/h4-11,13,22-23H,3H2,1-2H3/b16-13+.
What are the key properties of ethyl (E)-3-[2-[(4-acetylphenyl)sulfonylamino]anilino]-2-cyanoprop-2-enoate?
ethyl (E)-3-[2-[(4-acetylphenyl)sulfonylamino]anilino]-2-cyanoprop-2-enoate has a molecular weight of 413.46 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-[(4-acetylphenyl)sulfonylamino]anilino]-2-cyanoprop-2-enoate is sourced from PubChem (CID 26949777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).