2-[(4-chlorobenzoyl)-(4-hydroxy-1,1-dioxothiolan-3-yl)amino]ethyl 4-chlorobenzoate

C20H19Cl2NO6S — CID 102566694

IUPAC2-[(4-chlorobenzoyl)-(4-hydroxy-1,1-dioxothiolan-3-yl)amino]ethyl 4-chlorobenzoate
SMILESO=C(OCCN(C(=O)c1ccc(Cl)cc1)C1CS(=O)(=O)CC1O)c1ccc(Cl)cc1
InChIInChI=1S/C20H19Cl2NO6S/c21-15-5-1-13(2-6-15)19(25)23(17-11-30(27,28)12-18(17)24)9-10-29-20(26)14-3-7-16(22)8-4-14/h1-8,17-18,24H,9-12H2
InChIKeyDIJWLIPCYMOYRC-UHFFFAOYSA-N
MW472.35 g/mol
LogP2.45
Rot. Bonds6

About 2-[(4-chlorobenzoyl)-(4-hydroxy-1,1-dioxothiolan-3-yl)amino]ethyl 4-chlorobenzoate

2-[(4-chlorobenzoyl)-(4-hydroxy-1,1-dioxothiolan-3-yl)amino]ethyl 4-chlorobenzoate (PubChem CID 102566694) has the molecular formula C20H19Cl2NO6S and a molecular weight of 472.35 g/mol. Its IUPAC name is 2-[(4-chlorobenzoyl)-(4-hydroxy-1,1-dioxothiolan-3-yl)amino]ethyl 4-chlorobenzoate.

Molecular Properties

Compound Name2-[(4-chlorobenzoyl)-(4-hydroxy-1,1-dioxothiolan-3-yl)amino]ethyl 4-chlorobenzoate
PubChem CID102566694
Molecular FormulaC20H19Cl2NO6S
Molecular Weight472.35 g/mol
Exact Mass471.03
IUPAC Name2-[(4-chlorobenzoyl)-(4-hydroxy-1,1-dioxothiolan-3-yl)amino]ethyl 4-chlorobenzoate
SMILESO=C(OCCN(C(=O)c1ccc(Cl)cc1)C1CS(=O)(=O)CC1O)c1ccc(Cl)cc1
InChIInChI=1S/C20H19Cl2NO6S/c21-15-5-1-13(2-6-15)19(25)23(17-11-30(27,28)12-18(17)24)9-10-29-20(26)14-3-7-16(22)8-4-14/h1-8,17-18,24H,9-12H2
InChIKeyDIJWLIPCYMOYRC-UHFFFAOYSA-N
XLogP2.45
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.35
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(4-chlorobenzoyl)-(4-hydroxy-1,1-dioxothiolan-3-yl)amino]ethyl 4-chlorobenzoate with MolForge

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Related Compounds

4-[(4-Chlorobenzoyl)(3-methylphenyl)amino]-1,1-dioxidotetrahydro-3-thienyl 4-chlorobenzoate
CID 2857205
4-chlorobenzyl 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-4-(methylsulfonyl)butanoate
CID 2940823
methyl 4-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,1-dioxothiolan-3-yl)-4,5-dioxopyrrolidin-2-yl]benzoate
CID 16455564
[(2R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylethyl] 3,4-dichlorobenzoate
CID 1479711
Methyl 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,1-dioxothiolan-3-yl)-4,5-dioxopyrrolidin-2-yl]benzoate
CID 72172256
[2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-fluorobenzoate
CID 7508650
[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-fluorobenzoate
CID 7508653
[2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-fluorobenzoate
CID 7789426
[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-fluorobenzoate
CID 7789427
[2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 8612289
[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 8612292
[2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate
CID 8664316

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorobenzoyl)-(4-hydroxy-1,1-dioxothiolan-3-yl)amino]ethyl 4-chlorobenzoate?
The IUPAC name of 2-[(4-chlorobenzoyl)-(4-hydroxy-1,1-dioxothiolan-3-yl)amino]ethyl 4-chlorobenzoate (CID 102566694) is 2-[(4-chlorobenzoyl)-(4-hydroxy-1,1-dioxothiolan-3-yl)amino]ethyl 4-chlorobenzoate.
What is the SMILES notation for 2-[(4-chlorobenzoyl)-(4-hydroxy-1,1-dioxothiolan-3-yl)amino]ethyl 4-chlorobenzoate?
The canonical SMILES for 2-[(4-chlorobenzoyl)-(4-hydroxy-1,1-dioxothiolan-3-yl)amino]ethyl 4-chlorobenzoate is O=C(OCCN(C(=O)c1ccc(Cl)cc1)C1CS(=O)(=O)CC1O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorobenzoyl)-(4-hydroxy-1,1-dioxothiolan-3-yl)amino]ethyl 4-chlorobenzoate?
The InChIKey is DIJWLIPCYMOYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2NO6S/c21-15-5-1-13(2-6-15)19(25)23(17-11-30(27,28)12-18(17)24)9-10-29-20(26)14-3-7-16(22)8-4-14/h1-8,17-18,24H,9-12H2.
What are the key properties of 2-[(4-chlorobenzoyl)-(4-hydroxy-1,1-dioxothiolan-3-yl)amino]ethyl 4-chlorobenzoate?
2-[(4-chlorobenzoyl)-(4-hydroxy-1,1-dioxothiolan-3-yl)amino]ethyl 4-chlorobenzoate has a molecular weight of 472.35 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorobenzoyl)-(4-hydroxy-1,1-dioxothiolan-3-yl)amino]ethyl 4-chlorobenzoate is sourced from PubChem (CID 102566694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).