2-(2,4-dichlorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide

C21H23Cl2NO5S — CID 4220003

IUPAC2-(2,4-dichlorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CN(C(=O)C(C)Oc2ccc(Cl)cc2Cl)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H23Cl2NO5S/c1-14(29-20-8-5-16(22)11-19(20)23)21(25)24(17-9-10-30(26,27)13-17)12-15-3-6-18(28-2)7-4-15/h3-8,11,14,17H,9-10,12-13H2,1-2H3
InChIKeyXFRYTAVFHCPECY-UHFFFAOYSA-N
MW472.39 g/mol
LogP3.99
Rot. Bonds7

About 2-(2,4-dichlorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide

2-(2,4-dichlorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide (PubChem CID 4220003) has the molecular formula C21H23Cl2NO5S and a molecular weight of 472.39 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide
PubChem CID4220003
Molecular FormulaC21H23Cl2NO5S
Molecular Weight472.39 g/mol
Exact Mass471.07
IUPAC Name2-(2,4-dichlorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CN(C(=O)C(C)Oc2ccc(Cl)cc2Cl)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H23Cl2NO5S/c1-14(29-20-8-5-16(22)11-19(20)23)21(25)24(17-9-10-30(26,27)13-17)12-15-3-6-18(28-2)7-4-15/h3-8,11,14,17H,9-10,12-13H2,1-2H3
InChIKeyXFRYTAVFHCPECY-UHFFFAOYSA-N
XLogP3.99
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.39
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]propanamide
CID 3344644
(2S)-N-[(2-chlorophenyl)methyl]-2-(2,4-dichlorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
CID 41065086
(2S)-2-(4-chloro-3,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 6586285
N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 3348137
2-(2-chlorophenoxy)-N-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 18818114
N-[(4-chlorocyclohexa-1,3-dien-1-yl)methyl]-2-(2,4-dichlorophenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 45132732
(2R)-2-(2,4-dichlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methylthiophen-2-yl)methyl]propanamide
CID 40871789
N-benzyl-2-(2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 3813701
2-(4-tert-butylphenoxy)-N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 3348141
(E)-3-(2,4-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 6585983
N-benzyl-2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 3508675
N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)-N-[(4-fluorophenyl)methyl]propanamide
CID 18818033

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide?
The IUPAC name of 2-(2,4-dichlorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide (CID 4220003) is 2-(2,4-dichlorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide is COc1ccc(CN(C(=O)C(C)Oc2ccc(Cl)cc2Cl)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide?
The InChIKey is XFRYTAVFHCPECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2NO5S/c1-14(29-20-8-5-16(22)11-19(20)23)21(25)24(17-9-10-30(26,27)13-17)12-15-3-6-18(28-2)7-4-15/h3-8,11,14,17H,9-10,12-13H2,1-2H3.
What are the key properties of 2-(2,4-dichlorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide?
2-(2,4-dichlorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide has a molecular weight of 472.39 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 4220003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).