(E)-2-(benzenesulfinyl)-3-(dimethylamino)-N-(4-methylphenyl)prop-2-enamide

C18H20N2O2S — CID 53349771

IUPAC(E)-2-(benzenesulfinyl)-3-(dimethylamino)-N-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(=C\N(C)C)S(=O)c2ccccc2)cc1
InChIInChI=1S/C18H20N2O2S/c1-14-9-11-15(12-10-14)19-18(21)17(13-20(2)3)23(22)16-7-5-4-6-8-16/h4-13H,1-3H3,(H,19,21)/b17-13+
InChIKeyHRFWXKAXIFAHNB-GHRIWEEISA-N
MW328.44 g/mol
LogP3.14
Rot. Bonds5

About (E)-2-(benzenesulfinyl)-3-(dimethylamino)-N-(4-methylphenyl)prop-2-enamide

(E)-2-(benzenesulfinyl)-3-(dimethylamino)-N-(4-methylphenyl)prop-2-enamide (PubChem CID 53349771) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is (E)-2-(benzenesulfinyl)-3-(dimethylamino)-N-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-(benzenesulfinyl)-3-(dimethylamino)-N-(4-methylphenyl)prop-2-enamide
PubChem CID53349771
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name(E)-2-(benzenesulfinyl)-3-(dimethylamino)-N-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(=C\N(C)C)S(=O)c2ccccc2)cc1
InChIInChI=1S/C18H20N2O2S/c1-14-9-11-15(12-10-14)19-18(21)17(13-20(2)3)23(22)16-7-5-4-6-8-16/h4-13H,1-3H3,(H,19,21)/b17-13+
InChIKeyHRFWXKAXIFAHNB-GHRIWEEISA-N
XLogP3.14
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-3-(dimethylamino)-N-phenylprop-2-enamide
CID 22301644
(E)-2-benzoyl-3-(dimethylamino)-N-phenylprop-2-enamide
CID 87529383
3-anilino-N-(4-methylphenyl)but-2-enethioamide
CID 71350568
(E)-3-(4-methylanilino)-N-phenylbut-2-enethioamide
CID 171977784
N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-4-phenylbenzamide
CID 9494059
2-[(2-chlorophenyl)methylidene]-N,N'-bis(4-methylphenyl)propanediamide
CID 7970977
2-[methyl-[2-(4-methylanilino)-2-oxoacetyl]amino]propanoic acid
CID 62626914
N-(4-methylphenyl)acetamide
CID 7684
4-methyl-N-(4-methylphenyl)-2-oxopent-3-enamide
CID 53349566
2-methyl-N-(4-methylphenyl)-3-sulfanylprop-2-enamide
CID 88971335
(Z)-2-(benzenesulfinyl)-3-chloro-N-ethylprop-2-enamide
CID 121222450
(E)-N-(2-aminophenyl)-3-[4-[(4-methylphenyl)sulfinylcarbonylamino]phenyl]prop-2-enamide
CID 142166420

Frequently Asked Questions

What is the IUPAC name of (E)-2-(benzenesulfinyl)-3-(dimethylamino)-N-(4-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-2-(benzenesulfinyl)-3-(dimethylamino)-N-(4-methylphenyl)prop-2-enamide (CID 53349771) is (E)-2-(benzenesulfinyl)-3-(dimethylamino)-N-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-(benzenesulfinyl)-3-(dimethylamino)-N-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-(benzenesulfinyl)-3-(dimethylamino)-N-(4-methylphenyl)prop-2-enamide is Cc1ccc(NC(=O)/C(=C\N(C)C)S(=O)c2ccccc2)cc1.
What is the InChIKey of (E)-2-(benzenesulfinyl)-3-(dimethylamino)-N-(4-methylphenyl)prop-2-enamide?
The InChIKey is HRFWXKAXIFAHNB-GHRIWEEISA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-14-9-11-15(12-10-14)19-18(21)17(13-20(2)3)23(22)16-7-5-4-6-8-16/h4-13H,1-3H3,(H,19,21)/b17-13+.
What are the key properties of (E)-2-(benzenesulfinyl)-3-(dimethylamino)-N-(4-methylphenyl)prop-2-enamide?
(E)-2-(benzenesulfinyl)-3-(dimethylamino)-N-(4-methylphenyl)prop-2-enamide has a molecular weight of 328.44 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(benzenesulfinyl)-3-(dimethylamino)-N-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 53349771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).