(E)-N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)prop-2-enamide

C21H21Cl2NO3S — CID 18879818

IUPAC(E)-N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)N(Cc2ccc(Cl)cc2Cl)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H21Cl2NO3S/c1-15-2-4-16(5-3-15)6-9-21(25)24(19-10-11-28(26,27)14-19)13-17-7-8-18(22)12-20(17)23/h2-9,12,19H,10-11,13-14H2,1H3/b9-6+
InChIKeyXQDYLIRXBDSCOL-RMKNXTFCSA-N
MW438.38 g/mol
LogP4.53
Rot. Bonds5

About (E)-N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)prop-2-enamide

(E)-N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)prop-2-enamide (PubChem CID 18879818) has the molecular formula C21H21Cl2NO3S and a molecular weight of 438.38 g/mol. Its IUPAC name is (E)-N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)prop-2-enamide
PubChem CID18879818
Molecular FormulaC21H21Cl2NO3S
Molecular Weight438.38 g/mol
Exact Mass437.06
IUPAC Name(E)-N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)N(Cc2ccc(Cl)cc2Cl)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H21Cl2NO3S/c1-15-2-4-16(5-3-15)6-9-21(25)24(19-10-11-28(26,27)14-19)13-17-7-8-18(22)12-20(17)23/h2-9,12,19H,10-11,13-14H2,1H3/b9-6+
InChIKeyXQDYLIRXBDSCOL-RMKNXTFCSA-N
XLogP4.53
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.38
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-[(5-methylfuran-2-yl)methyl]prop-2-enamide
CID 18880205
N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)prop-2-enamide
CID 4257469
(E)-N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methylphenyl)prop-2-enamide
CID 6586828
(E)-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]prop-2-enamide
CID 6586278
(E)-N-[(4-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide
CID 2024027
(E)-N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 18879909
(E)-N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 18817901
(E)-3-(2,4-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]prop-2-enamide
CID 6579263
(E)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 18817920
(E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)prop-2-enamide
CID 127124798
N-[(3-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)prop-2-enamide
CID 3753374
3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 3433782

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)prop-2-enamide (CID 18879818) is (E)-N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)prop-2-enamide is Cc1ccc(/C=C/C(=O)N(Cc2ccc(Cl)cc2Cl)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of (E)-N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)prop-2-enamide?
The InChIKey is XQDYLIRXBDSCOL-RMKNXTFCSA-N. The full InChI is InChI=1S/C21H21Cl2NO3S/c1-15-2-4-16(5-3-15)6-9-21(25)24(19-10-11-28(26,27)14-19)13-17-7-8-18(22)12-20(17)23/h2-9,12,19H,10-11,13-14H2,1H3/b9-6+.
What are the key properties of (E)-N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)prop-2-enamide?
(E)-N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)prop-2-enamide has a molecular weight of 438.38 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 18879818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).