[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate

C17H22BrNO5S2 — CID 24979518

IUPAC[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
SMILESCc1cc(SCC(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)c(C)cc1Br
InChIInChI=1S/C17H22BrNO5S2/c1-11-7-15(12(2)6-14(11)18)25-9-17(21)24-8-16(20)19(3)13-4-5-26(22,23)10-13/h6-7,13H,4-5,8-10H2,1-3H3
InChIKeyPHYRECKOMFLFNG-UHFFFAOYSA-N
MW464.40 g/mol
LogP2.35
Rot. Bonds6

About [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate (PubChem CID 24979518) has the molecular formula C17H22BrNO5S2 and a molecular weight of 464.40 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
PubChem CID24979518
Molecular FormulaC17H22BrNO5S2
Molecular Weight464.40 g/mol
Exact Mass463.01
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
SMILESCc1cc(SCC(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)c(C)cc1Br
InChIInChI=1S/C17H22BrNO5S2/c1-11-7-15(12(2)6-14(11)18)25-9-17(21)24-8-16(20)19(3)13-4-5-26(22,23)10-13/h6-7,13H,4-5,8-10H2,1-3H3
InChIKeyPHYRECKOMFLFNG-UHFFFAOYSA-N
XLogP2.35
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.40
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate (CID 24979518) is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate is Cc1cc(SCC(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)c(C)cc1Br.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
The InChIKey is PHYRECKOMFLFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO5S2/c1-11-7-15(12(2)6-14(11)18)25-9-17(21)24-8-16(20)19(3)13-4-5-26(22,23)10-13/h6-7,13H,4-5,8-10H2,1-3H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate has a molecular weight of 464.40 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 24979518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).