ethyl (E)-2-cyano-3-[2-(3,4-dihydronaphthalen-2-ylsulfonylamino)anilino]prop-2-enoate

C22H21N3O4S — CID 18268064

IUPACethyl (E)-2-cyano-3-[2-(3,4-dihydronaphthalen-2-ylsulfonylamino)anilino]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1ccccc1NS(=O)(=O)C1=Cc2ccccc2CC1
InChIInChI=1S/C22H21N3O4S/c1-2-29-22(26)18(14-23)15-24-20-9-5-6-10-21(20)25-30(27,28)19-12-11-16-7-3-4-8-17(16)13-19/h3-10,13,15,24-25H,2,11-12H2,1H3/b18-15+
InChIKeyBHKUEZFTJLAIHY-OBGWFSINSA-N
MW423.49 g/mol
LogP3.80
Rot. Bonds7

About ethyl (E)-2-cyano-3-[2-(3,4-dihydronaphthalen-2-ylsulfonylamino)anilino]prop-2-enoate

ethyl (E)-2-cyano-3-[2-(3,4-dihydronaphthalen-2-ylsulfonylamino)anilino]prop-2-enoate (PubChem CID 18268064) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[2-(3,4-dihydronaphthalen-2-ylsulfonylamino)anilino]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[2-(3,4-dihydronaphthalen-2-ylsulfonylamino)anilino]prop-2-enoate
PubChem CID18268064
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Nameethyl (E)-2-cyano-3-[2-(3,4-dihydronaphthalen-2-ylsulfonylamino)anilino]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1ccccc1NS(=O)(=O)C1=Cc2ccccc2CC1
InChIInChI=1S/C22H21N3O4S/c1-2-29-22(26)18(14-23)15-24-20-9-5-6-10-21(20)25-30(27,28)19-12-11-16-7-3-4-8-17(16)13-19/h3-10,13,15,24-25H,2,11-12H2,1H3/b18-15+
InChIKeyBHKUEZFTJLAIHY-OBGWFSINSA-N
XLogP3.80
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
ethyl 2-cyano-3-[2-[(3,4-dimethylphenyl)sulfonylamino]anilino]prop-2-enoate
CID 3644329
ethyl (E)-3-[2-[(4-acetylphenyl)sulfonylamino]anilino]-2-cyanoprop-2-enoate
CID 26949777
ethyl (Z)-2-cyano-3-[2-[(3-fluorophenyl)sulfonylamino]anilino]prop-2-enoate
CID 47006139
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 3-(2-benzoylanilino)-2-cyanoprop-2-enoate
CID 4652314
ethyl (E)-2-cyano-3-(4-phenoxyanilino)prop-2-enoate
CID 17154952
ethyl (Z)-2-cyano-3-(2,3-dichloroanilino)prop-2-enoate
CID 41386519
ethyl (E)-3-[2-(2-chlorophenyl)hydrazinyl]-2-cyanoprop-2-enoate
CID 8811329
ethyl (Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoate
CID 41386505
ethyl 3-[2-chloro-3-(methylcarbamoyl)anilino]-2-cyanoprop-2-enoate
CID 70628301

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[2-(3,4-dihydronaphthalen-2-ylsulfonylamino)anilino]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[2-(3,4-dihydronaphthalen-2-ylsulfonylamino)anilino]prop-2-enoate (CID 18268064) is ethyl (E)-2-cyano-3-[2-(3,4-dihydronaphthalen-2-ylsulfonylamino)anilino]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[2-(3,4-dihydronaphthalen-2-ylsulfonylamino)anilino]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[2-(3,4-dihydronaphthalen-2-ylsulfonylamino)anilino]prop-2-enoate is CCOC(=O)/C(C#N)=C/Nc1ccccc1NS(=O)(=O)C1=Cc2ccccc2CC1.
What is the InChIKey of ethyl (E)-2-cyano-3-[2-(3,4-dihydronaphthalen-2-ylsulfonylamino)anilino]prop-2-enoate?
The InChIKey is BHKUEZFTJLAIHY-OBGWFSINSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-2-29-22(26)18(14-23)15-24-20-9-5-6-10-21(20)25-30(27,28)19-12-11-16-7-3-4-8-17(16)13-19/h3-10,13,15,24-25H,2,11-12H2,1H3/b18-15+.
What are the key properties of ethyl (E)-2-cyano-3-[2-(3,4-dihydronaphthalen-2-ylsulfonylamino)anilino]prop-2-enoate?
ethyl (E)-2-cyano-3-[2-(3,4-dihydronaphthalen-2-ylsulfonylamino)anilino]prop-2-enoate has a molecular weight of 423.49 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-[2-(3,4-dihydronaphthalen-2-ylsulfonylamino)anilino]prop-2-enoate is sourced from PubChem (CID 18268064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).