(Z)-N-(cyanomethyl)-3-(N-formyl-4-methylsulfonylanilino)-N-methyl-3-(4-methylphenyl)prop-2-enamide

C21H21N3O4S — CID 143392017

IUPAC(Z)-N-(cyanomethyl)-3-(N-formyl-4-methylsulfonylanilino)-N-methyl-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(/C(=C/C(=O)N(C)CC#N)N(C=O)c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C21H21N3O4S/c1-16-4-6-17(7-5-16)20(14-21(26)23(2)13-12-22)24(15-25)18-8-10-19(11-9-18)29(3,27)28/h4-11,14-15H,13H2,1-3H3/b20-14-
InChIKeyWSGHWDFLSIYLRD-ZHZULCJRSA-N
MW411.48 g/mol
LogP2.38
Rot. Bonds7

About (Z)-N-(cyanomethyl)-3-(N-formyl-4-methylsulfonylanilino)-N-methyl-3-(4-methylphenyl)prop-2-enamide

(Z)-N-(cyanomethyl)-3-(N-formyl-4-methylsulfonylanilino)-N-methyl-3-(4-methylphenyl)prop-2-enamide (PubChem CID 143392017) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is (Z)-N-(cyanomethyl)-3-(N-formyl-4-methylsulfonylanilino)-N-methyl-3-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(cyanomethyl)-3-(N-formyl-4-methylsulfonylanilino)-N-methyl-3-(4-methylphenyl)prop-2-enamide
PubChem CID143392017
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name(Z)-N-(cyanomethyl)-3-(N-formyl-4-methylsulfonylanilino)-N-methyl-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(/C(=C/C(=O)N(C)CC#N)N(C=O)c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C21H21N3O4S/c1-16-4-6-17(7-5-16)20(14-21(26)23(2)13-12-22)24(15-25)18-8-10-19(11-9-18)29(3,27)28/h4-11,14-15H,13H2,1-3H3/b20-14-
InChIKeyWSGHWDFLSIYLRD-ZHZULCJRSA-N
XLogP2.38
TPSA98.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(N-methyl-4-methylsulfonylanilino)acetonitrile
CID 115130886
N-methyl-N-(4-methylsulfonylphenyl)-2-oxoacetamide
CID 115166097
N,4-dimethyl-N-(4-sulfamoylphenyl)benzamide
CID 61129425
N-(2-cyanoethyl)-N-methyl-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanamide
CID 78796839
1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)ethanone
CID 22350061
methyl-(4-methylsulfonylphenyl)cyanamide
CID 117043233
dichloromethane;1-methyl-4-methylsulfonylbenzene
CID 175095378
2-(N-methyl-4-methylsulfonylanilino)propanenitrile
CID 115130040
3-[N-(cyanomethyl)-4-methylanilino]propanoic acid
CID 60838887
N-[[cyanomethyl-(4-methylphenyl)sulfonylamino]methyl]-4-nitrobenzamide
CID 23238012
2-(dimethylamino)-1-(4-methylsulfonylphenyl)ethanone
CID 170896030
carbanide;N,N-dimethylethanamine;dimethylphosphinic acid;1-methyl-4-methylsulfonylbenzene;propan-2-one;titanium(2+)
CID 162061737

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(cyanomethyl)-3-(N-formyl-4-methylsulfonylanilino)-N-methyl-3-(4-methylphenyl)prop-2-enamide?
The IUPAC name of (Z)-N-(cyanomethyl)-3-(N-formyl-4-methylsulfonylanilino)-N-methyl-3-(4-methylphenyl)prop-2-enamide (CID 143392017) is (Z)-N-(cyanomethyl)-3-(N-formyl-4-methylsulfonylanilino)-N-methyl-3-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-N-(cyanomethyl)-3-(N-formyl-4-methylsulfonylanilino)-N-methyl-3-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-N-(cyanomethyl)-3-(N-formyl-4-methylsulfonylanilino)-N-methyl-3-(4-methylphenyl)prop-2-enamide is Cc1ccc(/C(=C/C(=O)N(C)CC#N)N(C=O)c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of (Z)-N-(cyanomethyl)-3-(N-formyl-4-methylsulfonylanilino)-N-methyl-3-(4-methylphenyl)prop-2-enamide?
The InChIKey is WSGHWDFLSIYLRD-ZHZULCJRSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-16-4-6-17(7-5-16)20(14-21(26)23(2)13-12-22)24(15-25)18-8-10-19(11-9-18)29(3,27)28/h4-11,14-15H,13H2,1-3H3/b20-14-.
What are the key properties of (Z)-N-(cyanomethyl)-3-(N-formyl-4-methylsulfonylanilino)-N-methyl-3-(4-methylphenyl)prop-2-enamide?
(Z)-N-(cyanomethyl)-3-(N-formyl-4-methylsulfonylanilino)-N-methyl-3-(4-methylphenyl)prop-2-enamide has a molecular weight of 411.48 g/mol, XLogP of 2.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(cyanomethyl)-3-(N-formyl-4-methylsulfonylanilino)-N-methyl-3-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 143392017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).