5-bromo-3-chloro-2-[2-oxo-2-(propan-2-ylamino)ethoxy]benzenesulfonyl chloride

C11H12BrCl2NO4S — CID 82909873

IUPAC5-bromo-3-chloro-2-[2-oxo-2-(propan-2-ylamino)ethoxy]benzenesulfonyl chloride
SMILESCC(C)NC(=O)COc1c(Cl)cc(Br)cc1S(=O)(=O)Cl
InChIInChI=1S/C11H12BrCl2NO4S/c1-6(2)15-10(16)5-19-11-8(13)3-7(12)4-9(11)20(14,17)18/h3-4,6H,5H2,1-2H3,(H,15,16)
InChIKeyGNIATHDXVTXBOC-UHFFFAOYSA-N
MW405.10 g/mol
LogP2.93
Rot. Bonds5

About 5-bromo-3-chloro-2-[2-oxo-2-(propan-2-ylamino)ethoxy]benzenesulfonyl chloride

5-bromo-3-chloro-2-[2-oxo-2-(propan-2-ylamino)ethoxy]benzenesulfonyl chloride (PubChem CID 82909873) has the molecular formula C11H12BrCl2NO4S and a molecular weight of 405.10 g/mol. Its IUPAC name is 5-bromo-3-chloro-2-[2-oxo-2-(propan-2-ylamino)ethoxy]benzenesulfonyl chloride.

Molecular Properties

Compound Name5-bromo-3-chloro-2-[2-oxo-2-(propan-2-ylamino)ethoxy]benzenesulfonyl chloride
PubChem CID82909873
Molecular FormulaC11H12BrCl2NO4S
Molecular Weight405.10 g/mol
Exact Mass402.90
IUPAC Name5-bromo-3-chloro-2-[2-oxo-2-(propan-2-ylamino)ethoxy]benzenesulfonyl chloride
SMILESCC(C)NC(=O)COc1c(Cl)cc(Br)cc1S(=O)(=O)Cl
InChIInChI=1S/C11H12BrCl2NO4S/c1-6(2)15-10(16)5-19-11-8(13)3-7(12)4-9(11)20(14,17)18/h3-4,6H,5H2,1-2H3,(H,15,16)
InChIKeyGNIATHDXVTXBOC-UHFFFAOYSA-N
XLogP2.93
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.10
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-chloro-2-[2-oxo-2-(propan-2-ylamino)ethoxy]benzenesulfonyl chloride?
The IUPAC name of 5-bromo-3-chloro-2-[2-oxo-2-(propan-2-ylamino)ethoxy]benzenesulfonyl chloride (CID 82909873) is 5-bromo-3-chloro-2-[2-oxo-2-(propan-2-ylamino)ethoxy]benzenesulfonyl chloride.
What is the SMILES notation for 5-bromo-3-chloro-2-[2-oxo-2-(propan-2-ylamino)ethoxy]benzenesulfonyl chloride?
The canonical SMILES for 5-bromo-3-chloro-2-[2-oxo-2-(propan-2-ylamino)ethoxy]benzenesulfonyl chloride is CC(C)NC(=O)COc1c(Cl)cc(Br)cc1S(=O)(=O)Cl.
What is the InChIKey of 5-bromo-3-chloro-2-[2-oxo-2-(propan-2-ylamino)ethoxy]benzenesulfonyl chloride?
The InChIKey is GNIATHDXVTXBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrCl2NO4S/c1-6(2)15-10(16)5-19-11-8(13)3-7(12)4-9(11)20(14,17)18/h3-4,6H,5H2,1-2H3,(H,15,16).
What are the key properties of 5-bromo-3-chloro-2-[2-oxo-2-(propan-2-ylamino)ethoxy]benzenesulfonyl chloride?
5-bromo-3-chloro-2-[2-oxo-2-(propan-2-ylamino)ethoxy]benzenesulfonyl chloride has a molecular weight of 405.10 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-chloro-2-[2-oxo-2-(propan-2-ylamino)ethoxy]benzenesulfonyl chloride is sourced from PubChem (CID 82909873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).