N-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-methylphenoxy)acetamide

C26H25Cl2NO4S — CID 18817890

IUPACN-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-methylphenoxy)acetamide
SMILESCc1ccccc1OCC(=O)N(Cc1ccc(-c2ccc(Cl)cc2Cl)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C26H25Cl2NO4S/c1-18-4-2-3-5-25(18)33-16-26(30)29(22-12-13-34(31,32)17-22)15-19-6-8-20(9-7-19)23-11-10-21(27)14-24(23)28/h2-11,14,22H,12-13,15-17H2,1H3
InChIKeyZPERHSVUSTZXQO-UHFFFAOYSA-N
MW518.46 g/mol
LogP5.56
Rot. Bonds7

About N-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-methylphenoxy)acetamide

N-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-methylphenoxy)acetamide (PubChem CID 18817890) has the molecular formula C26H25Cl2NO4S and a molecular weight of 518.46 g/mol. Its IUPAC name is N-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-methylphenoxy)acetamide
PubChem CID18817890
Molecular FormulaC26H25Cl2NO4S
Molecular Weight518.46 g/mol
Exact Mass517.09
IUPAC NameN-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-methylphenoxy)acetamide
SMILESCc1ccccc1OCC(=O)N(Cc1ccc(-c2ccc(Cl)cc2Cl)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C26H25Cl2NO4S/c1-18-4-2-3-5-25(18)33-16-26(30)29(22-12-13-34(31,32)17-22)15-19-6-8-20(9-7-19)23-11-10-21(27)14-24(23)28/h2-11,14,22H,12-13,15-17H2,1H3
InChIKeyZPERHSVUSTZXQO-UHFFFAOYSA-N
XLogP5.56
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.46
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)acetamide
CID 18817881
N-benzyl-2-(4-chloro-2-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7493477
2-(4-chloro-2-methylphenoxy)-N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 41080888
N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-2-(2-methylphenoxy)acetamide
CID 18817893
2-(2-chlorophenoxy)-N-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 18818114
2-(4-chloro-3-methylphenoxy)-N-[(4-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 41079183
2-(4-chloro-2-methylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 40871698
2-(2-chlorophenoxy)-N-[(2,4-dichlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 35128910
N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-phenoxyacetamide
CID 3348138
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-2-(2-methylphenoxy)acetamide
CID 40643590
N-benzyl-2-(4-chloro-3,5-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7493973
2-(4-chloro-3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 18818088

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-methylphenoxy)acetamide?
The IUPAC name of N-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-methylphenoxy)acetamide (CID 18817890) is N-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-methylphenoxy)acetamide.
What is the SMILES notation for N-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-methylphenoxy)acetamide?
The canonical SMILES for N-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-methylphenoxy)acetamide is Cc1ccccc1OCC(=O)N(Cc1ccc(-c2ccc(Cl)cc2Cl)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-methylphenoxy)acetamide?
The InChIKey is ZPERHSVUSTZXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2NO4S/c1-18-4-2-3-5-25(18)33-16-26(30)29(22-12-13-34(31,32)17-22)15-19-6-8-20(9-7-19)23-11-10-21(27)14-24(23)28/h2-11,14,22H,12-13,15-17H2,1H3.
What are the key properties of N-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-methylphenoxy)acetamide?
N-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-methylphenoxy)acetamide has a molecular weight of 518.46 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-methylphenoxy)acetamide is sourced from PubChem (CID 18817890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).