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

C22H23Cl2NO3S — CID 6579263

IUPAC(E)-3-(2,4-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]prop-2-enamide
SMILESCCc1ccc(CN(C(=O)/C=C/c2ccc(Cl)cc2Cl)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H23Cl2NO3S/c1-2-16-3-5-17(6-4-16)14-25(20-11-12-29(27,28)15-20)22(26)10-8-18-7-9-19(23)13-21(18)24/h3-10,13,20H,2,11-12,14-15H2,1H3/b10-8+/t20-/m0/s1
InChIKeyYLTDFSZPBZBNCG-MFUYTVRRSA-N
MW452.40 g/mol
LogP4.78
Rot. Bonds6

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

(E)-3-(2,4-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]prop-2-enamide (PubChem CID 6579263) has the molecular formula C22H23Cl2NO3S and a molecular weight of 452.40 g/mol. Its IUPAC name is (E)-3-(2,4-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,4-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]prop-2-enamide
PubChem CID6579263
Molecular FormulaC22H23Cl2NO3S
Molecular Weight452.40 g/mol
Exact Mass451.08
IUPAC Name(E)-3-(2,4-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]prop-2-enamide
SMILESCCc1ccc(CN(C(=O)/C=C/c2ccc(Cl)cc2Cl)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H23Cl2NO3S/c1-2-16-3-5-17(6-4-16)14-25(20-11-12-29(27,28)15-20)22(26)10-8-18-7-9-19(23)13-21(18)24/h3-10,13,20H,2,11-12,14-15H2,1H3/b10-8+/t20-/m0/s1
InChIKeyYLTDFSZPBZBNCG-MFUYTVRRSA-N
XLogP4.78
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.40
LogP ≤ 54.78
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-(2,4-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]prop-2-enamide
CID 6586066
3-(2,4-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-[(4-propan-2-ylphenyl)methyl]prop-2-enamide
CID 3599462
(E)-3-(2,4-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 6585983
(E)-3-(2,5-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylprop-2-enamide
CID 42929616
(E)-3-(2-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 6587708
(E)-N-[(4-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide
CID 2024027
(E)-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]prop-2-enamide
CID 6586278
4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]benzamide
CID 7461032
(E)-N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)prop-2-enamide
CID 18879818
N-(1,1-dioxothiolan-3-yl)-3-(1,3-diphenylpyrazol-4-yl)-N-[(4-ethylphenyl)methyl]prop-2-enamide
CID 3370950
2,4-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]benzamide
CID 18817930
3-chloro-N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 3708910

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,4-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]prop-2-enamide (CID 6579263) is (E)-3-(2,4-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,4-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,4-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]prop-2-enamide is CCc1ccc(CN(C(=O)/C=C/c2ccc(Cl)cc2Cl)[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of (E)-3-(2,4-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]prop-2-enamide?
The InChIKey is YLTDFSZPBZBNCG-MFUYTVRRSA-N. The full InChI is InChI=1S/C22H23Cl2NO3S/c1-2-16-3-5-17(6-4-16)14-25(20-11-12-29(27,28)15-20)22(26)10-8-18-7-9-19(23)13-21(18)24/h3-10,13,20H,2,11-12,14-15H2,1H3/b10-8+/t20-/m0/s1.
What are the key properties of (E)-3-(2,4-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]prop-2-enamide?
(E)-3-(2,4-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]prop-2-enamide has a molecular weight of 452.40 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 6579263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).