3,5-dibromo-4-[2-(diethylamino)-2-oxoethoxy]benzenesulfonyl chloride

C12H14Br2ClNO4S — CID 82913649

IUPAC3,5-dibromo-4-[2-(diethylamino)-2-oxoethoxy]benzenesulfonyl chloride
SMILESCCN(CC)C(=O)COc1c(Br)cc(S(=O)(=O)Cl)cc1Br
InChIInChI=1S/C12H14Br2ClNO4S/c1-3-16(4-2)11(17)7-20-12-9(13)5-8(6-10(12)14)21(15,18)19/h5-6H,3-4,7H2,1-2H3
InChIKeyYPRUSZAZBRAICR-UHFFFAOYSA-N
MW463.58 g/mol
LogP3.39
Rot. Bonds6

About 3,5-dibromo-4-[2-(diethylamino)-2-oxoethoxy]benzenesulfonyl chloride

3,5-dibromo-4-[2-(diethylamino)-2-oxoethoxy]benzenesulfonyl chloride (PubChem CID 82913649) has the molecular formula C12H14Br2ClNO4S and a molecular weight of 463.58 g/mol. Its IUPAC name is 3,5-dibromo-4-[2-(diethylamino)-2-oxoethoxy]benzenesulfonyl chloride.

Molecular Properties

Compound Name3,5-dibromo-4-[2-(diethylamino)-2-oxoethoxy]benzenesulfonyl chloride
PubChem CID82913649
Molecular FormulaC12H14Br2ClNO4S
Molecular Weight463.58 g/mol
Exact Mass460.87
IUPAC Name3,5-dibromo-4-[2-(diethylamino)-2-oxoethoxy]benzenesulfonyl chloride
SMILESCCN(CC)C(=O)COc1c(Br)cc(S(=O)(=O)Cl)cc1Br
InChIInChI=1S/C12H14Br2ClNO4S/c1-3-16(4-2)11(17)7-20-12-9(13)5-8(6-10(12)14)21(15,18)19/h5-6H,3-4,7H2,1-2H3
InChIKeyYPRUSZAZBRAICR-UHFFFAOYSA-N
XLogP3.39
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-dibromo-4-ethoxybenzenesulfonyl chloride
CID 43134474
2-(2-amino-6-bromo-4-fluorophenoxy)-N,N-diethylacetamide
CID 43379393
3,5-dibromo-4-(3-ethoxypropoxy)benzenesulfonyl chloride
CID 65176689
3,5-dibromo-4-(2-ethylsulfonylethoxy)benzenesulfonyl chloride
CID 61057682
3-bromo-4-[di(propanoyl)amino]-5-iodobenzenesulfonyl chloride
CID 140970963
3,5-dibromo-4-[3-(methylamino)-3-oxopropoxy]benzenesulfonyl chloride
CID 82910242
3,5-dibromo-4-prop-2-enoxybenzenesulfonyl chloride
CID 82909661
3-bromo-4-[1-(diethylamino)-1-oxopropan-2-yl]oxybenzenesulfonyl chloride
CID 82914083
2-(3,5-dichlorophenoxy)-N,N-diethylacetamide
CID 84603845
2-(2-acetyl-4-bromo-6-fluorophenoxy)-N,N-diethylacetamide
CID 75520372
2-(4-chloro-2-sulfamoylphenoxy)-N,N-diethylacetamide
CID 82915390
3,5-dibromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonyl chloride
CID 115942390

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-4-[2-(diethylamino)-2-oxoethoxy]benzenesulfonyl chloride?
The IUPAC name of 3,5-dibromo-4-[2-(diethylamino)-2-oxoethoxy]benzenesulfonyl chloride (CID 82913649) is 3,5-dibromo-4-[2-(diethylamino)-2-oxoethoxy]benzenesulfonyl chloride.
What is the SMILES notation for 3,5-dibromo-4-[2-(diethylamino)-2-oxoethoxy]benzenesulfonyl chloride?
The canonical SMILES for 3,5-dibromo-4-[2-(diethylamino)-2-oxoethoxy]benzenesulfonyl chloride is CCN(CC)C(=O)COc1c(Br)cc(S(=O)(=O)Cl)cc1Br.
What is the InChIKey of 3,5-dibromo-4-[2-(diethylamino)-2-oxoethoxy]benzenesulfonyl chloride?
The InChIKey is YPRUSZAZBRAICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2ClNO4S/c1-3-16(4-2)11(17)7-20-12-9(13)5-8(6-10(12)14)21(15,18)19/h5-6H,3-4,7H2,1-2H3.
What are the key properties of 3,5-dibromo-4-[2-(diethylamino)-2-oxoethoxy]benzenesulfonyl chloride?
3,5-dibromo-4-[2-(diethylamino)-2-oxoethoxy]benzenesulfonyl chloride has a molecular weight of 463.58 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-4-[2-(diethylamino)-2-oxoethoxy]benzenesulfonyl chloride is sourced from PubChem (CID 82913649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).