ethyl (Z)-2-cyano-3-[2-[(3-fluorophenyl)sulfonylamino]anilino]prop-2-enoate

C18H16FN3O4S — CID 47006139

IUPACethyl (Z)-2-cyano-3-[2-[(3-fluorophenyl)sulfonylamino]anilino]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\Nc1ccccc1NS(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C18H16FN3O4S/c1-2-26-18(23)13(11-20)12-21-16-8-3-4-9-17(16)22-27(24,25)15-7-5-6-14(19)10-15/h3-10,12,21-22H,2H2,1H3/b13-12-
InChIKeyJSSOIBOHPXRWHH-SEYXRHQNSA-N
MW389.41 g/mol
LogP3.01
Rot. Bonds7

About ethyl (Z)-2-cyano-3-[2-[(3-fluorophenyl)sulfonylamino]anilino]prop-2-enoate

ethyl (Z)-2-cyano-3-[2-[(3-fluorophenyl)sulfonylamino]anilino]prop-2-enoate (PubChem CID 47006139) has the molecular formula C18H16FN3O4S and a molecular weight of 389.41 g/mol. Its IUPAC name is ethyl (Z)-2-cyano-3-[2-[(3-fluorophenyl)sulfonylamino]anilino]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-cyano-3-[2-[(3-fluorophenyl)sulfonylamino]anilino]prop-2-enoate
PubChem CID47006139
Molecular FormulaC18H16FN3O4S
Molecular Weight389.41 g/mol
Exact Mass389.08
IUPAC Nameethyl (Z)-2-cyano-3-[2-[(3-fluorophenyl)sulfonylamino]anilino]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\Nc1ccccc1NS(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C18H16FN3O4S/c1-2-26-18(23)13(11-20)12-21-16-8-3-4-9-17(16)22-27(24,25)15-7-5-6-14(19)10-15/h3-10,12,21-22H,2H2,1H3/b13-12-
InChIKeyJSSOIBOHPXRWHH-SEYXRHQNSA-N
XLogP3.01
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 53.01
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 2-cyano-3-[2-[(3,4-dimethylphenyl)sulfonylamino]anilino]prop-2-enoate
CID 3644329
ethyl (E)-2-cyano-3-[2-[(4-ethylphenyl)sulfonylamino]anilino]prop-2-enoate
CID 7594504
ethyl (E)-3-[2-[(4-acetylphenyl)sulfonylamino]anilino]-2-cyanoprop-2-enoate
CID 26949777
ethyl (E)-3-[3-[(3-chlorophenyl)sulfamoyl]anilino]-2-cyanoprop-2-enoate
CID 8811209
ethyl (E)-2-cyano-3-[3-[(4-methoxyphenyl)sulfamoyl]anilino]prop-2-enoate
CID 8811221
ethyl (E)-2-cyano-3-[2-(3,4-dihydronaphthalen-2-ylsulfonylamino)anilino]prop-2-enoate
CID 18268064
ethyl (E)-3-[2-[[5-(acetamidomethyl)thiophen-2-yl]sulfonylamino]anilino]-2-cyanoprop-2-enoate
CID 16553789
ethyl (Z)-2-cyano-3-(2,3-dichloroanilino)prop-2-enoate
CID 41386519
ethyl (E)-2-cyano-3-(3-fluorophenyl)prop-2-enoate
CID 803189
ethyl (E)-2-cyano-3-(2-propoxyanilino)prop-2-enoate
CID 8812471
ethyl (Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoate
CID 41386505
ethyl 3-(2-benzoylanilino)-2-cyanoprop-2-enoate
CID 4652314

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-cyano-3-[2-[(3-fluorophenyl)sulfonylamino]anilino]prop-2-enoate?
The IUPAC name of ethyl (Z)-2-cyano-3-[2-[(3-fluorophenyl)sulfonylamino]anilino]prop-2-enoate (CID 47006139) is ethyl (Z)-2-cyano-3-[2-[(3-fluorophenyl)sulfonylamino]anilino]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-cyano-3-[2-[(3-fluorophenyl)sulfonylamino]anilino]prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-cyano-3-[2-[(3-fluorophenyl)sulfonylamino]anilino]prop-2-enoate is CCOC(=O)/C(C#N)=C\Nc1ccccc1NS(=O)(=O)c1cccc(F)c1.
What is the InChIKey of ethyl (Z)-2-cyano-3-[2-[(3-fluorophenyl)sulfonylamino]anilino]prop-2-enoate?
The InChIKey is JSSOIBOHPXRWHH-SEYXRHQNSA-N. The full InChI is InChI=1S/C18H16FN3O4S/c1-2-26-18(23)13(11-20)12-21-16-8-3-4-9-17(16)22-27(24,25)15-7-5-6-14(19)10-15/h3-10,12,21-22H,2H2,1H3/b13-12-.
What are the key properties of ethyl (Z)-2-cyano-3-[2-[(3-fluorophenyl)sulfonylamino]anilino]prop-2-enoate?
ethyl (Z)-2-cyano-3-[2-[(3-fluorophenyl)sulfonylamino]anilino]prop-2-enoate has a molecular weight of 389.41 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-cyano-3-[2-[(3-fluorophenyl)sulfonylamino]anilino]prop-2-enoate is sourced from PubChem (CID 47006139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).