2-(4-chloro-2-methylphenoxy)-N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide

C20H21Cl2NO4S — CID 41080888

IUPAC2-(4-chloro-2-methylphenoxy)-N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESCc1cc(Cl)ccc1OCC(=O)N(Cc1ccc(Cl)cc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H21Cl2NO4S/c1-14-10-17(22)6-7-19(14)27-12-20(24)23(18-8-9-28(25,26)13-18)11-15-2-4-16(21)5-3-15/h2-7,10,18H,8-9,11-13H2,1H3/t18-/m0/s1
InChIKeyKFLLBWZVXWIUGB-SFHVURJKSA-N
MW442.36 g/mol
LogP3.90
Rot. Bonds6

About 2-(4-chloro-2-methylphenoxy)-N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide

2-(4-chloro-2-methylphenoxy)-N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 41080888) has the molecular formula C20H21Cl2NO4S and a molecular weight of 442.36 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenoxy)-N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-2-methylphenoxy)-N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID41080888
Molecular FormulaC20H21Cl2NO4S
Molecular Weight442.36 g/mol
Exact Mass441.06
IUPAC Name2-(4-chloro-2-methylphenoxy)-N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESCc1cc(Cl)ccc1OCC(=O)N(Cc1ccc(Cl)cc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H21Cl2NO4S/c1-14-10-17(22)6-7-19(14)27-12-20(24)23(18-8-9-28(25,26)13-18)11-15-2-4-16(21)5-3-15/h2-7,10,18H,8-9,11-13H2,1H3/t18-/m0/s1
InChIKeyKFLLBWZVXWIUGB-SFHVURJKSA-N
XLogP3.90
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.36
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-(4-chloro-2-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7493477
2-(4-chloro-2-methylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 40871698
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-(thiophen-2-ylmethyl)acetamide
CID 7123441
N-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-methylphenoxy)acetamide
CID 18817890
N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-phenoxyacetamide
CID 3348138
2-(4-chloro-3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 18818088
N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-2-(2-methylphenoxy)acetamide
CID 18817893
2-(2,4-dichlorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 7259860
N-benzyl-2-(4-chloro-3,5-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7493973
2-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 19114652
N-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)acetamide
CID 18817881

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylphenoxy)-N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of 2-(4-chloro-2-methylphenoxy)-N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide (CID 41080888) is 2-(4-chloro-2-methylphenoxy)-N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for 2-(4-chloro-2-methylphenoxy)-N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for 2-(4-chloro-2-methylphenoxy)-N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide is Cc1cc(Cl)ccc1OCC(=O)N(Cc1ccc(Cl)cc1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-(4-chloro-2-methylphenoxy)-N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is KFLLBWZVXWIUGB-SFHVURJKSA-N. The full InChI is InChI=1S/C20H21Cl2NO4S/c1-14-10-17(22)6-7-19(14)27-12-20(24)23(18-8-9-28(25,26)13-18)11-15-2-4-16(21)5-3-15/h2-7,10,18H,8-9,11-13H2,1H3/t18-/m0/s1.
What are the key properties of 2-(4-chloro-2-methylphenoxy)-N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
2-(4-chloro-2-methylphenoxy)-N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 442.36 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylphenoxy)-N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 41080888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).