(E)-N-benzyl-3-(2,4-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide

C20H19Cl2NO3S — CID 6063910

IUPAC(E)-N-benzyl-3-(2,4-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1Cl)N(Cc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H19Cl2NO3S/c21-17-8-6-16(19(22)12-17)7-9-20(24)23(13-15-4-2-1-3-5-15)18-10-11-27(25,26)14-18/h1-9,12,18H,10-11,13-14H2/b9-7+
InChIKeyLJCKRBBDADBJFX-VQHVLOKHSA-N
MW424.35 g/mol
LogP4.22
Rot. Bonds5

About (E)-N-benzyl-3-(2,4-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide

(E)-N-benzyl-3-(2,4-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide (PubChem CID 6063910) has the molecular formula C20H19Cl2NO3S and a molecular weight of 424.35 g/mol. Its IUPAC name is (E)-N-benzyl-3-(2,4-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-3-(2,4-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
PubChem CID6063910
Molecular FormulaC20H19Cl2NO3S
Molecular Weight424.35 g/mol
Exact Mass423.05
IUPAC Name(E)-N-benzyl-3-(2,4-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1Cl)N(Cc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H19Cl2NO3S/c21-17-8-6-16(19(22)12-17)7-9-20(24)23(13-15-4-2-1-3-5-15)18-10-11-27(25,26)14-18/h1-9,12,18H,10-11,13-14H2/b9-7+
InChIKeyLJCKRBBDADBJFX-VQHVLOKHSA-N
XLogP4.22
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.35
LogP ≤ 54.22
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

4-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide
CID 5233401
(2E)-N-(3-chlorobenzyl)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-3-phenylprop-2-enamide
CID 5904900
4-Thiazolidinone, 2-(4-chlorophenyl)-3-cyclohexyl-
CID 3272082
2-benzylsulfonyl-N-[(2-chlorophenyl)methyl]acetamide
CID 2210190
1-(2,4-dichlorobenzyl)-4,6-dimethyl-3-(phenylsulfonyl)-2(1H)-pyridinone
CID 3739574
(2E)-N-(4-chlorobenzyl)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-3-phenylprop-2-enamide
CID 5784065
(2E)-3-(2-chlorophenyl)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 5836293
(2E)-N-benzyl-3-(2-chlorophenyl)-N-(1,1-dioxidotetrahydrothiophen-3-yl)prop-2-enamide
CID 5881092
(2E)-N-benzyl-3-(4-chlorophenyl)-N-(1,1-dioxidotetrahydrothiophen-3-yl)prop-2-enamide
CID 6298458
1-[(2,4-Dichlorophenyl)methyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one
CID 7714410
(2E)-N-(4-chlorobenzyl)-3-(2,4-dichlorophenyl)-N-(1,1-dioxidotetrahydrothiophen-3-yl)prop-2-enamide
CID 5820766
(2E)-N-(4-chlorobenzyl)-3-(2-chlorophenyl)-N-(1,1-dioxidotetrahydrothiophen-3-yl)prop-2-enamide
CID 5917644

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-3-(2,4-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?
The IUPAC name of (E)-N-benzyl-3-(2,4-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide (CID 6063910) is (E)-N-benzyl-3-(2,4-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-3-(2,4-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?
The canonical SMILES for (E)-N-benzyl-3-(2,4-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide is O=C(/C=C/c1ccc(Cl)cc1Cl)N(Cc1ccccc1)C1CCS(=O)(=O)C1.
What is the InChIKey of (E)-N-benzyl-3-(2,4-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?
The InChIKey is LJCKRBBDADBJFX-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H19Cl2NO3S/c21-17-8-6-16(19(22)12-17)7-9-20(24)23(13-15-4-2-1-3-5-15)18-10-11-27(25,26)14-18/h1-9,12,18H,10-11,13-14H2/b9-7+.
What are the key properties of (E)-N-benzyl-3-(2,4-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?
(E)-N-benzyl-3-(2,4-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide has a molecular weight of 424.35 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-3-(2,4-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide is sourced from PubChem (CID 6063910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).