[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate

C16H20ClNO6S — CID 8736851

IUPAC[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
SMILESO=C(COC(=O)C[C@@H]1CCS(=O)(=O)C1)NCCOc1ccc(Cl)cc1
InChIInChI=1S/C16H20ClNO6S/c17-13-1-3-14(4-2-13)23-7-6-18-15(19)10-24-16(20)9-12-5-8-25(21,22)11-12/h1-4,12H,5-11H2,(H,18,19)/t12-/m0/s1
InChIKeyFKMKBSXEIAZDPA-LBPRGKRZSA-N
MW389.86 g/mol
LogP1.20
Rot. Bonds8

About [2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate

[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate (PubChem CID 8736851) has the molecular formula C16H20ClNO6S and a molecular weight of 389.86 g/mol. Its IUPAC name is [2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate.

Molecular Properties

Compound Name[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
PubChem CID8736851
Molecular FormulaC16H20ClNO6S
Molecular Weight389.86 g/mol
Exact Mass389.07
IUPAC Name[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
SMILESO=C(COC(=O)C[C@@H]1CCS(=O)(=O)C1)NCCOc1ccc(Cl)cc1
InChIInChI=1S/C16H20ClNO6S/c17-13-1-3-14(4-2-13)23-7-6-18-15(19)10-24-16(20)9-12-5-8-25(21,22)11-12/h1-4,12H,5-11H2,(H,18,19)/t12-/m0/s1
InChIKeyFKMKBSXEIAZDPA-LBPRGKRZSA-N
XLogP1.20
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8736014
N-[2-(4-chlorophenoxy)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetamide
CID 51923904
[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8735999
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(4-nitrophenoxy)ethyl]acetamide
CID 95234166
N-[2-(4-chlorophenyl)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 9268417
[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 2-cyclopentylacetate
CID 9202945
[2-(benzylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8735319
3-[2-(4-chlorophenoxy)ethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylurea
CID 95152617
[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8736461
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8735649
[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736101
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736814

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate?
The IUPAC name of [2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate (CID 8736851) is [2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate.
What is the SMILES notation for [2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate?
The canonical SMILES for [2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate is O=C(COC(=O)C[C@@H]1CCS(=O)(=O)C1)NCCOc1ccc(Cl)cc1.
What is the InChIKey of [2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate?
The InChIKey is FKMKBSXEIAZDPA-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20ClNO6S/c17-13-1-3-14(4-2-13)23-7-6-18-15(19)10-24-16(20)9-12-5-8-25(21,22)11-12/h1-4,12H,5-11H2,(H,18,19)/t12-/m0/s1.
What are the key properties of [2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate?
[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate has a molecular weight of 389.86 g/mol, XLogP of 1.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate is sourced from PubChem (CID 8736851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).