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

C21H24ClNO5S — CID 40871698

IUPAC2-(4-chloro-2-methylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]acetamide
SMILESCOc1cccc(CN(C(=O)COc2ccc(Cl)cc2C)[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C21H24ClNO5S/c1-15-10-17(22)6-7-20(15)28-13-21(24)23(18-8-9-29(25,26)14-18)12-16-4-3-5-19(11-16)27-2/h3-7,10-11,18H,8-9,12-14H2,1-2H3/t18-/m0/s1
InChIKeyMXUMZUQVGRPZNV-SFHVURJKSA-N
MW437.95 g/mol
LogP3.25
Rot. Bonds7

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

2-(4-chloro-2-methylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]acetamide (PubChem CID 40871698) has the molecular formula C21H24ClNO5S and a molecular weight of 437.95 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-2-methylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]acetamide
PubChem CID40871698
Molecular FormulaC21H24ClNO5S
Molecular Weight437.95 g/mol
Exact Mass437.11
IUPAC Name2-(4-chloro-2-methylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]acetamide
SMILESCOc1cccc(CN(C(=O)COc2ccc(Cl)cc2C)[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C21H24ClNO5S/c1-15-10-17(22)6-7-20(15)28-13-21(24)23(18-8-9-29(25,26)14-18)12-16-4-3-5-19(11-16)27-2/h3-7,10-11,18H,8-9,12-14H2,1-2H3/t18-/m0/s1
InChIKeyMXUMZUQVGRPZNV-SFHVURJKSA-N
XLogP3.25
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.95
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-(4-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 26878990
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
2-(4-chloro-2-methylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 7123441
2-(4-bromophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 40850160
N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(3-methylphenoxy)acetamide
CID 3358655
N-benzyl-2-(4-chloro-3,5-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7493973
N-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-methylphenoxy)acetamide
CID 18817890
2-(4-chloro-3,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]acetamide
CID 26818821
N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-phenoxyacetamide
CID 3348138
N-[(3R)-1,1-dioxothiolan-3-yl]-3-methoxy-N-[(3-methoxyphenyl)methyl]benzamide
CID 40643442
N-[(3S)-1,1-dioxothiolan-3-yl]-4-methoxy-N-[(3-methoxyphenyl)methyl]benzamide
CID 40643441

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-(4-chloro-2-methylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]acetamide (CID 40871698) is 2-(4-chloro-2-methylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-(4-chloro-2-methylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-(4-chloro-2-methylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]acetamide is COc1cccc(CN(C(=O)COc2ccc(Cl)cc2C)[C@H]2CCS(=O)(=O)C2)c1.
What is the InChIKey of 2-(4-chloro-2-methylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]acetamide?
The InChIKey is MXUMZUQVGRPZNV-SFHVURJKSA-N. The full InChI is InChI=1S/C21H24ClNO5S/c1-15-10-17(22)6-7-20(15)28-13-21(24)23(18-8-9-29(25,26)14-18)12-16-4-3-5-19(11-16)27-2/h3-7,10-11,18H,8-9,12-14H2,1-2H3/t18-/m0/s1.
What are the key properties of 2-(4-chloro-2-methylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]acetamide?
2-(4-chloro-2-methylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]acetamide has a molecular weight of 437.95 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 40871698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).