ethyl (E)-3-[3-[(3-chlorophenyl)sulfamoyl]anilino]-2-cyanoprop-2-enoate

C18H16ClN3O4S — CID 8811209

IUPACethyl (E)-3-[3-[(3-chlorophenyl)sulfamoyl]anilino]-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1
InChIInChI=1S/C18H16ClN3O4S/c1-2-26-18(23)13(11-20)12-21-15-6-4-8-17(10-15)27(24,25)22-16-7-3-5-14(19)9-16/h3-10,12,21-22H,2H2,1H3/b13-12+
InChIKeyAEMNRMQAKGFAJP-OUKQBFOZSA-N
MW405.86 g/mol
LogP3.52
Rot. Bonds7

About ethyl (E)-3-[3-[(3-chlorophenyl)sulfamoyl]anilino]-2-cyanoprop-2-enoate

ethyl (E)-3-[3-[(3-chlorophenyl)sulfamoyl]anilino]-2-cyanoprop-2-enoate (PubChem CID 8811209) has the molecular formula C18H16ClN3O4S and a molecular weight of 405.86 g/mol. Its IUPAC name is ethyl (E)-3-[3-[(3-chlorophenyl)sulfamoyl]anilino]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-[(3-chlorophenyl)sulfamoyl]anilino]-2-cyanoprop-2-enoate
PubChem CID8811209
Molecular FormulaC18H16ClN3O4S
Molecular Weight405.86 g/mol
Exact Mass405.06
IUPAC Nameethyl (E)-3-[3-[(3-chlorophenyl)sulfamoyl]anilino]-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1
InChIInChI=1S/C18H16ClN3O4S/c1-2-26-18(23)13(11-20)12-21-15-6-4-8-17(10-15)27(24,25)22-16-7-3-5-14(19)9-16/h3-10,12,21-22H,2H2,1H3/b13-12+
InChIKeyAEMNRMQAKGFAJP-OUKQBFOZSA-N
XLogP3.52
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.86
LogP ≤ 53.52
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-[3-[(4-methoxyphenyl)sulfamoyl]anilino]prop-2-enoate
CID 8811221
ethyl (E)-2-cyano-3-(3,5-dichloroanilino)prop-2-enoate
CID 8811229
ethyl (Z)-2-cyano-3-[2-[(3-fluorophenyl)sulfonylamino]anilino]prop-2-enoate
CID 47006139
ethyl 2-cyano-3-(3-ethoxyanilino)prop-2-enoate
CID 47301621
ethyl (E)-2-cyano-3-[3-(propan-2-ylcarbamoyl)anilino]prop-2-enoate
CID 17197549
ethyl (Z)-2-cyano-3-(3-propan-2-yloxyanilino)prop-2-enoate
CID 41386494
ethyl (E)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoate
CID 2150064
ethyl (E)-2-cyano-3-[3-(dimethylcarbamoyl)anilino]prop-2-enoate
CID 17231934
ethyl 4-[[(Z)-3-(3-chloroanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108824000
ethyl 2-cyano-3-[2-[(3,4-dimethylphenyl)sulfonylamino]anilino]prop-2-enoate
CID 3644329
ethyl (Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoate
CID 41386505
ethyl (E)-2-cyano-3-[3-(2-methoxyethoxy)anilino]prop-2-enoate
CID 17169949

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3-[(3-chlorophenyl)sulfamoyl]anilino]-2-cyanoprop-2-enoate?
The IUPAC name of ethyl (E)-3-[3-[(3-chlorophenyl)sulfamoyl]anilino]-2-cyanoprop-2-enoate (CID 8811209) is ethyl (E)-3-[3-[(3-chlorophenyl)sulfamoyl]anilino]-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-[(3-chlorophenyl)sulfamoyl]anilino]-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-[(3-chlorophenyl)sulfamoyl]anilino]-2-cyanoprop-2-enoate is CCOC(=O)/C(C#N)=C/Nc1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1.
What is the InChIKey of ethyl (E)-3-[3-[(3-chlorophenyl)sulfamoyl]anilino]-2-cyanoprop-2-enoate?
The InChIKey is AEMNRMQAKGFAJP-OUKQBFOZSA-N. The full InChI is InChI=1S/C18H16ClN3O4S/c1-2-26-18(23)13(11-20)12-21-15-6-4-8-17(10-15)27(24,25)22-16-7-3-5-14(19)9-16/h3-10,12,21-22H,2H2,1H3/b13-12+.
What are the key properties of ethyl (E)-3-[3-[(3-chlorophenyl)sulfamoyl]anilino]-2-cyanoprop-2-enoate?
ethyl (E)-3-[3-[(3-chlorophenyl)sulfamoyl]anilino]-2-cyanoprop-2-enoate has a molecular weight of 405.86 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[3-[(3-chlorophenyl)sulfamoyl]anilino]-2-cyanoprop-2-enoate is sourced from PubChem (CID 8811209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).