[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]acetate

C14H16BrCl2NO6S — CID 24670687

IUPAC[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]acetate
SMILESCC(C)(C)OC(=O)COC(=O)CNS(=O)(=O)c1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C14H16BrCl2NO6S/c1-14(2,3)24-12(20)7-23-11(19)6-18-25(21,22)13-9(16)4-8(15)5-10(13)17/h4-5,18H,6-7H2,1-3H3
InChIKeyFDMSAVCKULICMG-UHFFFAOYSA-N
MW477.16 g/mol
LogP2.92
Rot. Bonds6

About [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]acetate

[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]acetate (PubChem CID 24670687) has the molecular formula C14H16BrCl2NO6S and a molecular weight of 477.16 g/mol. Its IUPAC name is [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]acetate
PubChem CID24670687
Molecular FormulaC14H16BrCl2NO6S
Molecular Weight477.16 g/mol
Exact Mass474.93
IUPAC Name[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]acetate
SMILESCC(C)(C)OC(=O)COC(=O)CNS(=O)(=O)c1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C14H16BrCl2NO6S/c1-14(2,3)24-12(20)7-23-11(19)6-18-25(21,22)13-9(16)4-8(15)5-10(13)17/h4-5,18H,6-7H2,1-3H3
InChIKeyFDMSAVCKULICMG-UHFFFAOYSA-N
XLogP2.92
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.16
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]acetate?
The IUPAC name of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]acetate (CID 24670687) is [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]acetate?
The canonical SMILES for [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]acetate is CC(C)(C)OC(=O)COC(=O)CNS(=O)(=O)c1c(Cl)cc(Br)cc1Cl.
What is the InChIKey of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]acetate?
The InChIKey is FDMSAVCKULICMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrCl2NO6S/c1-14(2,3)24-12(20)7-23-11(19)6-18-25(21,22)13-9(16)4-8(15)5-10(13)17/h4-5,18H,6-7H2,1-3H3.
What are the key properties of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]acetate?
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]acetate has a molecular weight of 477.16 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]acetate is sourced from PubChem (CID 24670687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).