(E)-N-[2-(2-ethylanilino)-2-oxoethyl]-3-[4-(methanesulfonamido)phenyl]-N-methylprop-2-enamide

C21H25N3O4S — CID 46564044

IUPAC(E)-N-[2-(2-ethylanilino)-2-oxoethyl]-3-[4-(methanesulfonamido)phenyl]-N-methylprop-2-enamide
SMILESCCc1ccccc1NC(=O)CN(C)C(=O)/C=C/c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C21H25N3O4S/c1-4-17-7-5-6-8-19(17)22-20(25)15-24(2)21(26)14-11-16-9-12-18(13-10-16)23-29(3,27)28/h5-14,23H,4,15H2,1-3H3,(H,22,25)/b14-11+
InChIKeyPDRVITWZVNNQNY-SDNWHVSQSA-N
MW415.52 g/mol
LogP2.73
Rot. Bonds8

About (E)-N-[2-(2-ethylanilino)-2-oxoethyl]-3-[4-(methanesulfonamido)phenyl]-N-methylprop-2-enamide

(E)-N-[2-(2-ethylanilino)-2-oxoethyl]-3-[4-(methanesulfonamido)phenyl]-N-methylprop-2-enamide (PubChem CID 46564044) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is (E)-N-[2-(2-ethylanilino)-2-oxoethyl]-3-[4-(methanesulfonamido)phenyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(2-ethylanilino)-2-oxoethyl]-3-[4-(methanesulfonamido)phenyl]-N-methylprop-2-enamide
PubChem CID46564044
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Name(E)-N-[2-(2-ethylanilino)-2-oxoethyl]-3-[4-(methanesulfonamido)phenyl]-N-methylprop-2-enamide
SMILESCCc1ccccc1NC(=O)CN(C)C(=O)/C=C/c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C21H25N3O4S/c1-4-17-7-5-6-8-19(17)22-20(25)15-24(2)21(26)14-11-16-9-12-18(13-10-16)23-29(3,27)28/h5-14,23H,4,15H2,1-3H3,(H,22,25)/b14-11+
InChIKeyPDRVITWZVNNQNY-SDNWHVSQSA-N
XLogP2.73
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-N-[2-(2-ethylanilino)-2-oxoethyl]-3-[4-(methanesulfonamido)phenyl]-N-methylprop-2-enamide with MolForge

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Related Compounds

methyl 4-[3-[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzoate
CID 78773378
3-(3-chlorophenyl)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 78756435
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 55510870
(E)-3-(2,5-dichlorophenyl)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 55456685
(E)-N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide
CID 31970765
(E)-3-(4-fluorophenyl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]prop-2-enamide
CID 51144379
3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 55333062
(E)-N-(2-chlorophenyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 55511273
(E)-3-[4-(methanesulfonamido)phenyl]-N,N-bis(prop-2-enyl)prop-2-enamide
CID 31245132
(E)-3-(4-fluorophenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]prop-2-enamide
CID 2127655
ethyl (E)-3-[4-[[2-(2-ethylanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate
CID 51282462
(E)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-phenylprop-2-enamide
CID 8500811

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(2-ethylanilino)-2-oxoethyl]-3-[4-(methanesulfonamido)phenyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-N-[2-(2-ethylanilino)-2-oxoethyl]-3-[4-(methanesulfonamido)phenyl]-N-methylprop-2-enamide (CID 46564044) is (E)-N-[2-(2-ethylanilino)-2-oxoethyl]-3-[4-(methanesulfonamido)phenyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-(2-ethylanilino)-2-oxoethyl]-3-[4-(methanesulfonamido)phenyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-N-[2-(2-ethylanilino)-2-oxoethyl]-3-[4-(methanesulfonamido)phenyl]-N-methylprop-2-enamide is CCc1ccccc1NC(=O)CN(C)C(=O)/C=C/c1ccc(NS(C)(=O)=O)cc1.
What is the InChIKey of (E)-N-[2-(2-ethylanilino)-2-oxoethyl]-3-[4-(methanesulfonamido)phenyl]-N-methylprop-2-enamide?
The InChIKey is PDRVITWZVNNQNY-SDNWHVSQSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-4-17-7-5-6-8-19(17)22-20(25)15-24(2)21(26)14-11-16-9-12-18(13-10-16)23-29(3,27)28/h5-14,23H,4,15H2,1-3H3,(H,22,25)/b14-11+.
What are the key properties of (E)-N-[2-(2-ethylanilino)-2-oxoethyl]-3-[4-(methanesulfonamido)phenyl]-N-methylprop-2-enamide?
(E)-N-[2-(2-ethylanilino)-2-oxoethyl]-3-[4-(methanesulfonamido)phenyl]-N-methylprop-2-enamide has a molecular weight of 415.52 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(2-ethylanilino)-2-oxoethyl]-3-[4-(methanesulfonamido)phenyl]-N-methylprop-2-enamide is sourced from PubChem (CID 46564044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).