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

C21H21Cl2NO4S — CID 35125738

IUPACN-[(2,4-dichlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)N(Cc2ccc(Cl)cc2Cl)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H21Cl2NO4S/c1-2-10-28-19-7-4-15(5-8-19)21(25)24(18-9-11-29(26,27)14-18)13-16-3-6-17(22)12-20(16)23/h2-8,12,18H,1,9-11,13-14H2/t18-/m0/s1
InChIKeySKJGBWWTINGUGD-SFHVURJKSA-N
MW454.38 g/mol
LogP4.39
Rot. Bonds7

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

N-[(2,4-dichlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-prop-2-enoxybenzamide (PubChem CID 35125738) has the molecular formula C21H21Cl2NO4S and a molecular weight of 454.38 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-prop-2-enoxybenzamide.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-prop-2-enoxybenzamide
PubChem CID35125738
Molecular FormulaC21H21Cl2NO4S
Molecular Weight454.38 g/mol
Exact Mass453.06
IUPAC NameN-[(2,4-dichlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)N(Cc2ccc(Cl)cc2Cl)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H21Cl2NO4S/c1-2-10-28-19-7-4-15(5-8-19)21(25)24(18-9-11-29(26,27)14-18)13-16-3-6-17(22)12-20(16)23/h2-8,12,18H,1,9-11,13-14H2/t18-/m0/s1
InChIKeySKJGBWWTINGUGD-SFHVURJKSA-N
XLogP4.39
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.38
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(2,4-dichlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-prop-2-enoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-tert-butyl-N-[(2,4-dichlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 35128857
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-4-prop-2-enoxybenzamide
CID 7123214
2-(4-chlorophenoxy)-N-[(2,4-dichlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 35128410
3-chloro-N-[(2,4-dichlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 35125691
N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-4-prop-2-enoxybenzamide
CID 3608153
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]-4-prop-2-enoxybenzamide
CID 7123375
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-4-prop-2-enoxybenzamide
CID 40643231
N-(1,1-dioxothiolan-3-yl)-4-prop-2-enoxy-N-[(4-propoxyphenyl)methyl]benzamide
CID 18818019
N-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(2-methylpropoxy)benzamide
CID 41065009
N-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-(2-methylpropoxy)benzamide
CID 3704461
N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-ethoxybenzamide
CID 7472329
N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)naphthalene-1-carboxamide
CID 17014011

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-prop-2-enoxybenzamide?
The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-prop-2-enoxybenzamide (CID 35125738) is N-[(2,4-dichlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-prop-2-enoxybenzamide.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-prop-2-enoxybenzamide?
The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-prop-2-enoxybenzamide is C=CCOc1ccc(C(=O)N(Cc2ccc(Cl)cc2Cl)[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-prop-2-enoxybenzamide?
The InChIKey is SKJGBWWTINGUGD-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21Cl2NO4S/c1-2-10-28-19-7-4-15(5-8-19)21(25)24(18-9-11-29(26,27)14-18)13-16-3-6-17(22)12-20(16)23/h2-8,12,18H,1,9-11,13-14H2/t18-/m0/s1.
What are the key properties of N-[(2,4-dichlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-prop-2-enoxybenzamide?
N-[(2,4-dichlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-prop-2-enoxybenzamide has a molecular weight of 454.38 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-prop-2-enoxybenzamide is sourced from PubChem (CID 35125738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).