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

C18H17N3O4S — CID 19629016

IUPACmethyl (Z)-2-cyano-3-[4-[methyl(phenyl)sulfamoyl]anilino]prop-2-enoate
SMILESCOC(=O)/C(C#N)=C\Nc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1
InChIInChI=1S/C18H17N3O4S/c1-21(16-6-4-3-5-7-16)26(23,24)17-10-8-15(9-11-17)20-13-14(12-19)18(22)25-2/h3-11,13,20H,1-2H3/b14-13-
InChIKeyRDKOWUJCHOIZAY-YPKPFQOOSA-N
MW371.42 g/mol
LogP2.50
Rot. Bonds6

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

methyl (Z)-2-cyano-3-[4-[methyl(phenyl)sulfamoyl]anilino]prop-2-enoate (PubChem CID 19629016) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is methyl (Z)-2-cyano-3-[4-[methyl(phenyl)sulfamoyl]anilino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-cyano-3-[4-[methyl(phenyl)sulfamoyl]anilino]prop-2-enoate
PubChem CID19629016
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC Namemethyl (Z)-2-cyano-3-[4-[methyl(phenyl)sulfamoyl]anilino]prop-2-enoate
SMILESCOC(=O)/C(C#N)=C\Nc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1
InChIInChI=1S/C18H17N3O4S/c1-21(16-6-4-3-5-7-16)26(23,24)17-10-8-15(9-11-17)20-13-14(12-19)18(22)25-2/h3-11,13,20H,1-2H3/b14-13-
InChIKeyRDKOWUJCHOIZAY-YPKPFQOOSA-N
XLogP2.50
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 52.50
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-(diethylsulfamoyl)anilino]prop-2-enoate
CID 19629006
ethyl (E)-3-[4-[benzyl(methyl)sulfamoyl]anilino]-2-cyanoprop-2-enoate
CID 8812502
methyl 2-cyano-3-(4-methylanilino)prop-2-enoate
CID 73370229
methyl (Z)-2-cyano-3-(4-methylanilino)prop-2-enoate
CID 19628992
methyl (E)-2-cyano-3-[4-(2-phenylethoxy)anilino]prop-2-enoate
CID 17138355
methyl (Z)-3-[4-(benzylcarbamoyl)anilino]-2-cyanoprop-2-enoate
CID 28640024
N-(4-cyanophenyl)-4-[methyl(phenyl)sulfamoyl]benzamide
CID 71904017
ethyl (Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoate
CID 41386505
2-methoxy-N-[4-[methyl(phenyl)sulfamoyl]phenyl]benzamide
CID 1226771
4-(2,2-dicyanoethenylamino)-N,N-dimethylbenzenesulfonamide
CID 2542501
N-methyl-4-[methyl(phenyl)sulfamoyl]-N-phenylbenzamide
CID 21236527
N-methyl-N-phenyl-4-(propan-2-ylamino)benzenesulfonamide
CID 110827096

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-cyano-3-[4-[methyl(phenyl)sulfamoyl]anilino]prop-2-enoate?
The IUPAC name of methyl (Z)-2-cyano-3-[4-[methyl(phenyl)sulfamoyl]anilino]prop-2-enoate (CID 19629016) is methyl (Z)-2-cyano-3-[4-[methyl(phenyl)sulfamoyl]anilino]prop-2-enoate.
What is the SMILES notation for methyl (Z)-2-cyano-3-[4-[methyl(phenyl)sulfamoyl]anilino]prop-2-enoate?
The canonical SMILES for methyl (Z)-2-cyano-3-[4-[methyl(phenyl)sulfamoyl]anilino]prop-2-enoate is COC(=O)/C(C#N)=C\Nc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1.
What is the InChIKey of methyl (Z)-2-cyano-3-[4-[methyl(phenyl)sulfamoyl]anilino]prop-2-enoate?
The InChIKey is RDKOWUJCHOIZAY-YPKPFQOOSA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-21(16-6-4-3-5-7-16)26(23,24)17-10-8-15(9-11-17)20-13-14(12-19)18(22)25-2/h3-11,13,20H,1-2H3/b14-13-.
What are the key properties of methyl (Z)-2-cyano-3-[4-[methyl(phenyl)sulfamoyl]anilino]prop-2-enoate?
methyl (Z)-2-cyano-3-[4-[methyl(phenyl)sulfamoyl]anilino]prop-2-enoate has a molecular weight of 371.42 g/mol, XLogP of 2.50, 6 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-[methyl(phenyl)sulfamoyl]anilino]prop-2-enoate is sourced from PubChem (CID 19629016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).