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

C20H20Cl3NO4S — CID 41065086

IUPAC(2S)-N-[(2-chlorophenyl)methyl]-2-(2,4-dichlorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
SMILESC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N(Cc1ccccc1Cl)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H20Cl3NO4S/c1-13(28-19-7-6-15(21)10-18(19)23)20(25)24(16-8-9-29(26,27)12-16)11-14-4-2-3-5-17(14)22/h2-7,10,13,16H,8-9,11-12H2,1H3/t13-,16+/m0/s1
InChIKeyJGVMKVTYWUUXNI-XJKSGUPXSA-N
MW476.81 g/mol
LogP4.63
Rot. Bonds6

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

(2S)-N-[(2-chlorophenyl)methyl]-2-(2,4-dichlorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide (PubChem CID 41065086) has the molecular formula C20H20Cl3NO4S and a molecular weight of 476.81 g/mol. Its IUPAC name is (2S)-N-[(2-chlorophenyl)methyl]-2-(2,4-dichlorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2-chlorophenyl)methyl]-2-(2,4-dichlorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
PubChem CID41065086
Molecular FormulaC20H20Cl3NO4S
Molecular Weight476.81 g/mol
Exact Mass475.02
IUPAC Name(2S)-N-[(2-chlorophenyl)methyl]-2-(2,4-dichlorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
SMILESC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N(Cc1ccccc1Cl)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H20Cl3NO4S/c1-13(28-19-7-6-15(21)10-18(19)23)20(25)24(16-8-9-29(26,27)12-16)11-14-4-2-3-5-17(14)22/h2-7,10,13,16H,8-9,11-12H2,1H3/t13-,16+/m0/s1
InChIKeyJGVMKVTYWUUXNI-XJKSGUPXSA-N
XLogP4.63
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.81
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-chlorocyclohexa-1,3-dien-1-yl)methyl]-2-(2,4-dichlorophenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 45132732
2-(2,4-dichlorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 4220003
2-(2-chlorophenoxy)-N-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 18818114
(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-(2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(3-methoxypropyl)propanamide
CID 71942674
(2R)-N-[(2,4-dichlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-fluorophenoxy)butanamide
CID 35525454
(2R)-2-(4-chloro-3,5-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
CID 27316933
2-(2-chlorophenoxy)-N-[(2,4-dichlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 35128910
(2R)-N-[(2-chloro-6-fluorophenyl)methyl]-2-(2,3-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
CID 35526603
[2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 26004017
N-benzyl-2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 3508675

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2-chlorophenyl)methyl]-2-(2,4-dichlorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide?
The IUPAC name of (2S)-N-[(2-chlorophenyl)methyl]-2-(2,4-dichlorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide (CID 41065086) is (2S)-N-[(2-chlorophenyl)methyl]-2-(2,4-dichlorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide.
What is the SMILES notation for (2S)-N-[(2-chlorophenyl)methyl]-2-(2,4-dichlorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide?
The canonical SMILES for (2S)-N-[(2-chlorophenyl)methyl]-2-(2,4-dichlorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide is C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N(Cc1ccccc1Cl)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (2S)-N-[(2-chlorophenyl)methyl]-2-(2,4-dichlorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide?
The InChIKey is JGVMKVTYWUUXNI-XJKSGUPXSA-N. The full InChI is InChI=1S/C20H20Cl3NO4S/c1-13(28-19-7-6-15(21)10-18(19)23)20(25)24(16-8-9-29(26,27)12-16)11-14-4-2-3-5-17(14)22/h2-7,10,13,16H,8-9,11-12H2,1H3/t13-,16+/m0/s1.
What are the key properties of (2S)-N-[(2-chlorophenyl)methyl]-2-(2,4-dichlorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide?
(2S)-N-[(2-chlorophenyl)methyl]-2-(2,4-dichlorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide has a molecular weight of 476.81 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2-chlorophenyl)methyl]-2-(2,4-dichlorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide is sourced from PubChem (CID 41065086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).