[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[(4-chlorophenyl)methoxy]benzoate

C20H20ClNO6S — CID 2646855

IUPAC[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[(4-chlorophenyl)methoxy]benzoate
SMILESO=C(COC(=O)c1ccccc1OCc1ccc(Cl)cc1)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H20ClNO6S/c21-15-7-5-14(6-8-15)11-27-18-4-2-1-3-17(18)20(24)28-12-19(23)22-16-9-10-29(25,26)13-16/h1-8,16H,9-13H2,(H,22,23)/t16-/m1/s1
InChIKeyCJQIUXPAJZVIDB-MRXNPFEDSA-N
MW437.90 g/mol
LogP2.38
Rot. Bonds7

About [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[(4-chlorophenyl)methoxy]benzoate

[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[(4-chlorophenyl)methoxy]benzoate (PubChem CID 2646855) has the molecular formula C20H20ClNO6S and a molecular weight of 437.90 g/mol. Its IUPAC name is [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[(4-chlorophenyl)methoxy]benzoate.

Molecular Properties

Compound Name[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[(4-chlorophenyl)methoxy]benzoate
PubChem CID2646855
Molecular FormulaC20H20ClNO6S
Molecular Weight437.90 g/mol
Exact Mass437.07
IUPAC Name[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[(4-chlorophenyl)methoxy]benzoate
SMILESO=C(COC(=O)c1ccccc1OCc1ccc(Cl)cc1)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H20ClNO6S/c21-15-7-5-14(6-8-15)11-27-18-4-2-1-3-17(18)20(24)28-12-19(23)22-16-9-10-29(25,26)13-16/h1-8,16H,9-13H2,(H,22,23)/t16-/m1/s1
InChIKeyCJQIUXPAJZVIDB-MRXNPFEDSA-N
XLogP2.38
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.90
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[(4-chlorophenyl)methoxy]benzoate with MolForge

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Related Compounds

[2-(cyclopropylamino)-2-oxoethyl] 2-[(4-chlorophenyl)methoxy]benzoate
CID 2100040
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate
CID 6599751
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-bromobenzoate
CID 6601193
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4-fluorophenyl)methoxy]benzamide
CID 26003545
2-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]benzoic acid
CID 43214296
2-(2-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 6601206
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate
CID 2646694
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 7522572
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 3974385
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-phenylmethoxyphenoxy)acetamide
CID 6601801
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7871822
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 6598887

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[(4-chlorophenyl)methoxy]benzoate?
The IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[(4-chlorophenyl)methoxy]benzoate (CID 2646855) is [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[(4-chlorophenyl)methoxy]benzoate.
What is the SMILES notation for [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[(4-chlorophenyl)methoxy]benzoate?
The canonical SMILES for [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[(4-chlorophenyl)methoxy]benzoate is O=C(COC(=O)c1ccccc1OCc1ccc(Cl)cc1)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[(4-chlorophenyl)methoxy]benzoate?
The InChIKey is CJQIUXPAJZVIDB-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H20ClNO6S/c21-15-7-5-14(6-8-15)11-27-18-4-2-1-3-17(18)20(24)28-12-19(23)22-16-9-10-29(25,26)13-16/h1-8,16H,9-13H2,(H,22,23)/t16-/m1/s1.
What are the key properties of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[(4-chlorophenyl)methoxy]benzoate?
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[(4-chlorophenyl)methoxy]benzoate has a molecular weight of 437.90 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[(4-chlorophenyl)methoxy]benzoate is sourced from PubChem (CID 2646855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).