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

C21H21Cl2NO4S — CID 6585983

IUPAC(E)-3-(2,4-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
SMILESCOc1ccc(CN(C(=O)/C=C/c2ccc(Cl)cc2Cl)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H21Cl2NO4S/c1-28-19-7-2-15(3-8-19)13-24(18-10-11-29(26,27)14-18)21(25)9-5-16-4-6-17(22)12-20(16)23/h2-9,12,18H,10-11,13-14H2,1H3/b9-5+/t18-/m0/s1
InChIKeyCBQIQHMHUBFBBE-YXOJNZSOSA-N
MW454.38 g/mol
LogP4.23
Rot. Bonds6

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

(E)-3-(2,4-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide (PubChem CID 6585983) has the molecular formula C21H21Cl2NO4S and a molecular weight of 454.38 g/mol. Its IUPAC name is (E)-3-(2,4-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,4-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
PubChem CID6585983
Molecular FormulaC21H21Cl2NO4S
Molecular Weight454.38 g/mol
Exact Mass453.06
IUPAC Name(E)-3-(2,4-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
SMILESCOc1ccc(CN(C(=O)/C=C/c2ccc(Cl)cc2Cl)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H21Cl2NO4S/c1-28-19-7-2-15(3-8-19)13-24(18-10-11-29(26,27)14-18)21(25)9-5-16-4-6-17(22)12-20(16)23/h2-9,12,18H,10-11,13-14H2,1H3/b9-5+/t18-/m0/s1
InChIKeyCBQIQHMHUBFBBE-YXOJNZSOSA-N
XLogP4.23
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.38
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-ethylphenyl)methyl]prop-2-enamide
CID 6579263
(E)-3-(2-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 6587708
(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
N-[(3-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)prop-2-enamide
CID 3753374
N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-3-phenylprop-2-enamide
CID 3326822
2-(2,4-dichlorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 4220003
(E)-N-[(4-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide
CID 2024027
(E)-3-(2,5-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylprop-2-enamide
CID 42929616
(E)-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]prop-2-enamide
CID 6586278
(E)-N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)prop-2-enamide
CID 18879818
N-[(3-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-methoxybenzamide
CID 3834147

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,4-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide (CID 6585983) is (E)-3-(2,4-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,4-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,4-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide is COc1ccc(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-methoxyphenyl)methyl]prop-2-enamide?
The InChIKey is CBQIQHMHUBFBBE-YXOJNZSOSA-N. The full InChI is InChI=1S/C21H21Cl2NO4S/c1-28-19-7-2-15(3-8-19)13-24(18-10-11-29(26,27)14-18)21(25)9-5-16-4-6-17(22)12-20(16)23/h2-9,12,18H,10-11,13-14H2,1H3/b9-5+/t18-/m0/s1.
What are the key properties of (E)-3-(2,4-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
(E)-3-(2,4-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide has a molecular weight of 454.38 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 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-methoxyphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 6585983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).