5-bromo-3-chloro-2-[2-[ethyl(methyl)amino]-2-oxoethoxy]benzenesulfonyl chloride

C11H12BrCl2NO4S — CID 82909960

IUPAC5-bromo-3-chloro-2-[2-[ethyl(methyl)amino]-2-oxoethoxy]benzenesulfonyl chloride
SMILESCCN(C)C(=O)COc1c(Cl)cc(Br)cc1S(=O)(=O)Cl
InChIInChI=1S/C11H12BrCl2NO4S/c1-3-15(2)10(16)6-19-11-8(13)4-7(12)5-9(11)20(14,17)18/h4-5H,3,6H2,1-2H3
InChIKeyBRHMOYKCLXNCES-UHFFFAOYSA-N
MW405.10 g/mol
LogP2.89
Rot. Bonds5

About 5-bromo-3-chloro-2-[2-[ethyl(methyl)amino]-2-oxoethoxy]benzenesulfonyl chloride

5-bromo-3-chloro-2-[2-[ethyl(methyl)amino]-2-oxoethoxy]benzenesulfonyl chloride (PubChem CID 82909960) has the molecular formula C11H12BrCl2NO4S and a molecular weight of 405.10 g/mol. Its IUPAC name is 5-bromo-3-chloro-2-[2-[ethyl(methyl)amino]-2-oxoethoxy]benzenesulfonyl chloride.

Molecular Properties

Compound Name5-bromo-3-chloro-2-[2-[ethyl(methyl)amino]-2-oxoethoxy]benzenesulfonyl chloride
PubChem CID82909960
Molecular FormulaC11H12BrCl2NO4S
Molecular Weight405.10 g/mol
Exact Mass402.90
IUPAC Name5-bromo-3-chloro-2-[2-[ethyl(methyl)amino]-2-oxoethoxy]benzenesulfonyl chloride
SMILESCCN(C)C(=O)COc1c(Cl)cc(Br)cc1S(=O)(=O)Cl
InChIInChI=1S/C11H12BrCl2NO4S/c1-3-15(2)10(16)6-19-11-8(13)4-7(12)5-9(11)20(14,17)18/h4-5H,3,6H2,1-2H3
InChIKeyBRHMOYKCLXNCES-UHFFFAOYSA-N
XLogP2.89
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.10
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-chloro-2-[2-[ethyl(methyl)amino]-2-oxoethoxy]benzenesulfonyl chloride?
The IUPAC name of 5-bromo-3-chloro-2-[2-[ethyl(methyl)amino]-2-oxoethoxy]benzenesulfonyl chloride (CID 82909960) is 5-bromo-3-chloro-2-[2-[ethyl(methyl)amino]-2-oxoethoxy]benzenesulfonyl chloride.
What is the SMILES notation for 5-bromo-3-chloro-2-[2-[ethyl(methyl)amino]-2-oxoethoxy]benzenesulfonyl chloride?
The canonical SMILES for 5-bromo-3-chloro-2-[2-[ethyl(methyl)amino]-2-oxoethoxy]benzenesulfonyl chloride is CCN(C)C(=O)COc1c(Cl)cc(Br)cc1S(=O)(=O)Cl.
What is the InChIKey of 5-bromo-3-chloro-2-[2-[ethyl(methyl)amino]-2-oxoethoxy]benzenesulfonyl chloride?
The InChIKey is BRHMOYKCLXNCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrCl2NO4S/c1-3-15(2)10(16)6-19-11-8(13)4-7(12)5-9(11)20(14,17)18/h4-5H,3,6H2,1-2H3.
What are the key properties of 5-bromo-3-chloro-2-[2-[ethyl(methyl)amino]-2-oxoethoxy]benzenesulfonyl chloride?
5-bromo-3-chloro-2-[2-[ethyl(methyl)amino]-2-oxoethoxy]benzenesulfonyl chloride has a molecular weight of 405.10 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-chloro-2-[2-[ethyl(methyl)amino]-2-oxoethoxy]benzenesulfonyl chloride is sourced from PubChem (CID 82909960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).