methyl (Z)-2-cyano-3-[4-(diethylsulfamoyl)anilino]prop-2-enoate

C15H19N3O4S — CID 19629006

IUPACmethyl (Z)-2-cyano-3-[4-(diethylsulfamoyl)anilino]prop-2-enoate
SMILESCCN(CC)S(=O)(=O)c1ccc(N/C=C(/C#N)C(=O)OC)cc1
InChIInChI=1S/C15H19N3O4S/c1-4-18(5-2)23(20,21)14-8-6-13(7-9-14)17-11-12(10-16)15(19)22-3/h6-9,11,17H,4-5H2,1-3H3/b12-11-
InChIKeyRLLGKZFGSCLIJS-QXMHVHEDSA-N
MW337.40 g/mol
LogP1.71
Rot. Bonds7

About methyl (Z)-2-cyano-3-[4-(diethylsulfamoyl)anilino]prop-2-enoate

methyl (Z)-2-cyano-3-[4-(diethylsulfamoyl)anilino]prop-2-enoate (PubChem CID 19629006) has the molecular formula C15H19N3O4S and a molecular weight of 337.40 g/mol. Its IUPAC name is methyl (Z)-2-cyano-3-[4-(diethylsulfamoyl)anilino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-cyano-3-[4-(diethylsulfamoyl)anilino]prop-2-enoate
PubChem CID19629006
Molecular FormulaC15H19N3O4S
Molecular Weight337.40 g/mol
Exact Mass337.11
IUPAC Namemethyl (Z)-2-cyano-3-[4-(diethylsulfamoyl)anilino]prop-2-enoate
SMILESCCN(CC)S(=O)(=O)c1ccc(N/C=C(/C#N)C(=O)OC)cc1
InChIInChI=1S/C15H19N3O4S/c1-4-18(5-2)23(20,21)14-8-6-13(7-9-14)17-11-12(10-16)15(19)22-3/h6-9,11,17H,4-5H2,1-3H3/b12-11-
InChIKeyRLLGKZFGSCLIJS-QXMHVHEDSA-N
XLogP1.71
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 51.71
H-Bond Donors ≤ 51
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

methyl (Z)-2-cyano-3-[4-(dipropylsulfamoyl)anilino]prop-2-enoate
CID 19629024
methyl (Z)-2-cyano-3-[4-[methyl(phenyl)sulfamoyl]anilino]prop-2-enoate
CID 19629016
methyl 2-cyano-3-(4-methylanilino)prop-2-enoate
CID 73370229
methyl (Z)-2-cyano-3-(4-methylanilino)prop-2-enoate
CID 19628992
ethyl (Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoate
CID 41386505
methyl (E)-2-cyano-3-[4-(ethylcarbamoyl)anilino]prop-2-enoate
CID 17234428
4-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]-N,N-diethylbenzenesulfonamide
CID 8811194
ethyl (2E)-2-cyano-2-[[4-(diethylsulfamoyl)phenyl]hydrazinylidene]acetate
CID 21236975
methyl (E)-2-cyano-3-[4-(2-methylpropoxy)anilino]prop-2-enoate
CID 17138343
methyl (E)-2-cyano-3-[4-(2,3-dihydroindol-1-ylsulfonyl)anilino]prop-2-enoate
CID 17138304
ethyl (E)-3-(4-aminoanilino)-2-cyanoprop-2-enoate
CID 13010812
ethyl (E)-2-cyano-3-[5-(dimethylsulfamoyl)-2-methoxyanilino]prop-2-enoate
CID 8811884

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-cyano-3-[4-(diethylsulfamoyl)anilino]prop-2-enoate?
The IUPAC name of methyl (Z)-2-cyano-3-[4-(diethylsulfamoyl)anilino]prop-2-enoate (CID 19629006) is methyl (Z)-2-cyano-3-[4-(diethylsulfamoyl)anilino]prop-2-enoate.
What is the SMILES notation for methyl (Z)-2-cyano-3-[4-(diethylsulfamoyl)anilino]prop-2-enoate?
The canonical SMILES for methyl (Z)-2-cyano-3-[4-(diethylsulfamoyl)anilino]prop-2-enoate is CCN(CC)S(=O)(=O)c1ccc(N/C=C(/C#N)C(=O)OC)cc1.
What is the InChIKey of methyl (Z)-2-cyano-3-[4-(diethylsulfamoyl)anilino]prop-2-enoate?
The InChIKey is RLLGKZFGSCLIJS-QXMHVHEDSA-N. The full InChI is InChI=1S/C15H19N3O4S/c1-4-18(5-2)23(20,21)14-8-6-13(7-9-14)17-11-12(10-16)15(19)22-3/h6-9,11,17H,4-5H2,1-3H3/b12-11-.
What are the key properties of methyl (Z)-2-cyano-3-[4-(diethylsulfamoyl)anilino]prop-2-enoate?
methyl (Z)-2-cyano-3-[4-(diethylsulfamoyl)anilino]prop-2-enoate has a molecular weight of 337.40 g/mol, XLogP of 1.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-cyano-3-[4-(diethylsulfamoyl)anilino]prop-2-enoate is sourced from PubChem (CID 19629006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).