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[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 5-bromo-2-chlorobenzoate

C15H17BrClNO5S — CID 2637989

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
SMILESCCN(C(=O)COC(=O)c1cc(Br)ccc1Cl)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H17BrClNO5S/c1-2-18(11-5-6-24(21,22)9-11)14(19)8-23-15(20)12-7-10(16)3-4-13(12)17/h3-4,7,11H,2,5-6,8-9H2,1H3/t11-/m1/s1
InChIKeyKCKYORHBPSYZCV-LLVKDONJSA-N
MW438.73 g/mol
LogP2.29
Rot. Bonds5

About [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 5-bromo-2-chlorobenzoate

[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 5-bromo-2-chlorobenzoate (PubChem CID 2637989) has the molecular formula C15H17BrClNO5S and a molecular weight of 438.73 g/mol. Its IUPAC name is [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 5-bromo-2-chlorobenzoate.

Molecular Properties

Compound Name[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
PubChem CID2637989
Molecular FormulaC15H17BrClNO5S
Molecular Weight438.73 g/mol
Exact Mass436.97
IUPAC Name[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
SMILESCCN(C(=O)COC(=O)c1cc(Br)ccc1Cl)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H17BrClNO5S/c1-2-18(11-5-6-24(21,22)9-11)14(19)8-23-15(20)12-7-10(16)3-4-13(12)17/h3-4,7,11H,2,5-6,8-9H2,1H3/t11-/m1/s1
InChIKeyKCKYORHBPSYZCV-LLVKDONJSA-N
XLogP2.29
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.73
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 5-bromo-2-chlorobenzoate?
The IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 5-bromo-2-chlorobenzoate (CID 2637989) is [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 5-bromo-2-chlorobenzoate.
What is the SMILES notation for [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 5-bromo-2-chlorobenzoate?
The canonical SMILES for [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 5-bromo-2-chlorobenzoate is CCN(C(=O)COC(=O)c1cc(Br)ccc1Cl)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 5-bromo-2-chlorobenzoate?
The InChIKey is KCKYORHBPSYZCV-LLVKDONJSA-N. The full InChI is InChI=1S/C15H17BrClNO5S/c1-2-18(11-5-6-24(21,22)9-11)14(19)8-23-15(20)12-7-10(16)3-4-13(12)17/h3-4,7,11H,2,5-6,8-9H2,1H3/t11-/m1/s1.
What are the key properties of [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 5-bromo-2-chlorobenzoate?
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 5-bromo-2-chlorobenzoate has a molecular weight of 438.73 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 5-bromo-2-chlorobenzoate is sourced from PubChem (CID 2637989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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