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

C20H22Cl3NO4S — CID 45132732

IUPACN-[(4-chlorocyclohexa-1,3-dien-1-yl)methyl]-2-(2,4-dichlorophenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)N(CC1=CC=C(Cl)CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H22Cl3NO4S/c1-13(28-19-7-6-16(22)10-18(19)23)20(25)24(17-8-9-29(26,27)12-17)11-14-2-4-15(21)5-3-14/h2,4,6-7,10,13,17H,3,5,8-9,11-12H2,1H3
InChIKeyBFGNQZGOTNLLBY-UHFFFAOYSA-N
MW478.83 g/mol
LogP4.62
Rot. Bonds6

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

N-[(4-chlorocyclohexa-1,3-dien-1-yl)methyl]-2-(2,4-dichlorophenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide (PubChem CID 45132732) has the molecular formula C20H22Cl3NO4S and a molecular weight of 478.83 g/mol. Its IUPAC name is N-[(4-chlorocyclohexa-1,3-dien-1-yl)methyl]-2-(2,4-dichlorophenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide.

Molecular Properties

Compound NameN-[(4-chlorocyclohexa-1,3-dien-1-yl)methyl]-2-(2,4-dichlorophenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide
PubChem CID45132732
Molecular FormulaC20H22Cl3NO4S
Molecular Weight478.83 g/mol
Exact Mass477.03
IUPAC NameN-[(4-chlorocyclohexa-1,3-dien-1-yl)methyl]-2-(2,4-dichlorophenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)N(CC1=CC=C(Cl)CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H22Cl3NO4S/c1-13(28-19-7-6-16(22)10-18(19)23)20(25)24(17-8-9-29(26,27)12-17)11-14-2-4-15(21)5-3-14/h2,4,6-7,10,13,17H,3,5,8-9,11-12H2,1H3
InChIKeyBFGNQZGOTNLLBY-UHFFFAOYSA-N
XLogP4.62
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.83
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(2-chlorophenyl)methyl]-2-(2,4-dichlorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
CID 41065086
2-(2,4-dichlorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 4220003
(2R)-2-(2,4-dichlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methylthiophen-2-yl)methyl]propanamide
CID 40871789
2-(2-chlorophenoxy)-N-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 18818114
N-benzyl-2-(2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 3813701
(2S)-2-(2-chloro-4-fluorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 41188037
[2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 26004017
N-cyclobutyl-2-(2,4-dichlorophenoxy)-N-(2-hydroxyethyl)propanamide
CID 102684163
2-(2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(3-methoxypropyl)propanamide
CID 71942674
2-(2,4-dichlorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 7259860
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 7872890
2-(4-tert-butylphenoxy)-N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 3348141

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorocyclohexa-1,3-dien-1-yl)methyl]-2-(2,4-dichlorophenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide?
The IUPAC name of N-[(4-chlorocyclohexa-1,3-dien-1-yl)methyl]-2-(2,4-dichlorophenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide (CID 45132732) is N-[(4-chlorocyclohexa-1,3-dien-1-yl)methyl]-2-(2,4-dichlorophenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide.
What is the SMILES notation for N-[(4-chlorocyclohexa-1,3-dien-1-yl)methyl]-2-(2,4-dichlorophenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide?
The canonical SMILES for N-[(4-chlorocyclohexa-1,3-dien-1-yl)methyl]-2-(2,4-dichlorophenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide is CC(Oc1ccc(Cl)cc1Cl)C(=O)N(CC1=CC=C(Cl)CC1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[(4-chlorocyclohexa-1,3-dien-1-yl)methyl]-2-(2,4-dichlorophenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide?
The InChIKey is BFGNQZGOTNLLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl3NO4S/c1-13(28-19-7-6-16(22)10-18(19)23)20(25)24(17-8-9-29(26,27)12-17)11-14-2-4-15(21)5-3-14/h2,4,6-7,10,13,17H,3,5,8-9,11-12H2,1H3.
What are the key properties of N-[(4-chlorocyclohexa-1,3-dien-1-yl)methyl]-2-(2,4-dichlorophenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide?
N-[(4-chlorocyclohexa-1,3-dien-1-yl)methyl]-2-(2,4-dichlorophenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide has a molecular weight of 478.83 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorocyclohexa-1,3-dien-1-yl)methyl]-2-(2,4-dichlorophenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide is sourced from PubChem (CID 45132732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).