2-(4-chloro-3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]acetamide

C22H26ClNO4S — CID 18818088

IUPAC2-(4-chloro-3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CN(C(=O)COc2cc(C)c(Cl)c(C)c2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H26ClNO4S/c1-15-4-6-18(7-5-15)12-24(19-8-9-29(26,27)14-19)21(25)13-28-20-10-16(2)22(23)17(3)11-20/h4-7,10-11,19H,8-9,12-14H2,1-3H3
InChIKeyCLMFWFVKLNPOLX-UHFFFAOYSA-N
MW435.97 g/mol
LogP3.86
Rot. Bonds6

About 2-(4-chloro-3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]acetamide

2-(4-chloro-3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 18818088) has the molecular formula C22H26ClNO4S and a molecular weight of 435.97 g/mol. Its IUPAC name is 2-(4-chloro-3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]acetamide
PubChem CID18818088
Molecular FormulaC22H26ClNO4S
Molecular Weight435.97 g/mol
Exact Mass435.13
IUPAC Name2-(4-chloro-3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CN(C(=O)COc2cc(C)c(Cl)c(C)c2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H26ClNO4S/c1-15-4-6-18(7-5-15)12-24(19-8-9-29(26,27)14-19)21(25)13-28-20-10-16(2)22(23)17(3)11-20/h4-7,10-11,19H,8-9,12-14H2,1-3H3
InChIKeyCLMFWFVKLNPOLX-UHFFFAOYSA-N
XLogP3.86
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.97
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-propoxyphenyl)methyl]acetamide
CID 18818091
2-(4-chloro-3,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]acetamide
CID 26818821
2-(4-chloro-3-methylphenoxy)-N-[(4-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 41079183
N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenoxy)acetamide
CID 4653805
2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 18818107
2-(4-chloro-2-methylphenoxy)-N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 41080888
2-(4-chloro-3,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)acetamide
CID 40851256
2-(3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-propoxyphenyl)methyl]acetamide
CID 18818102
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide
CID 7986144
N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-phenoxyacetamide
CID 3348138
N-[(3,4-dimethoxyphenyl)methyl]-2-(3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 3360224

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]acetamide (CID 18818088) is 2-(4-chloro-3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-(4-chloro-3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-(4-chloro-3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]acetamide is Cc1ccc(CN(C(=O)COc2cc(C)c(Cl)c(C)c2)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 2-(4-chloro-3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is CLMFWFVKLNPOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClNO4S/c1-15-4-6-18(7-5-15)12-24(19-8-9-29(26,27)14-19)21(25)13-28-20-10-16(2)22(23)17(3)11-20/h4-7,10-11,19H,8-9,12-14H2,1-3H3.
What are the key properties of 2-(4-chloro-3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]acetamide?
2-(4-chloro-3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 435.97 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 18818088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).