5-bromo-2-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride

C13H17BrClNO4S — CID 82910923

IUPAC5-bromo-2-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride
SMILESCCC(C)(C)NC(=O)COc1ccc(Br)cc1S(=O)(=O)Cl
InChIInChI=1S/C13H17BrClNO4S/c1-4-13(2,3)16-12(17)8-20-10-6-5-9(14)7-11(10)21(15,18)19/h5-7H,4,8H2,1-3H3,(H,16,17)
InChIKeyWCROJGZZWLZSAW-UHFFFAOYSA-N
MW398.71 g/mol
LogP3.06
Rot. Bonds6

About 5-bromo-2-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride

5-bromo-2-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride (PubChem CID 82910923) has the molecular formula C13H17BrClNO4S and a molecular weight of 398.71 g/mol. Its IUPAC name is 5-bromo-2-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride.

Molecular Properties

Compound Name5-bromo-2-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride
PubChem CID82910923
Molecular FormulaC13H17BrClNO4S
Molecular Weight398.71 g/mol
Exact Mass396.98
IUPAC Name5-bromo-2-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride
SMILESCCC(C)(C)NC(=O)COc1ccc(Br)cc1S(=O)(=O)Cl
InChIInChI=1S/C13H17BrClNO4S/c1-4-13(2,3)16-12(17)8-20-10-6-5-9(14)7-11(10)21(15,18)19/h5-7H,4,8H2,1-3H3,(H,16,17)
InChIKeyWCROJGZZWLZSAW-UHFFFAOYSA-N
XLogP3.06
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.71
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-2-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride
CID 82911896
3-bromo-4-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride
CID 82913922
2-(5-bromo-2-methylphenoxy)-N-(2-methylbutan-2-yl)acetamide
CID 107284240
2-(4-bromo-2-cyanophenoxy)-N-(2-methylbutan-2-yl)acetamide
CID 80604720
5-bromo-2-[2-(3-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride
CID 82910919
3-methyl-4-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride
CID 82911316
2-[4-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-N-(2-methylbutan-2-yl)acetamide
CID 78932283
5-bromo-2-[2-[ethyl(methyl)amino]-2-oxoethoxy]benzenesulfonyl chloride
CID 82910581
2-(2-bromo-4-methoxyphenoxy)-N-(2-methylbutan-2-yl)acetamide
CID 104704642
2-(4-bromo-2-chlorophenoxy)-N-tert-butylacetamide
CID 885602
2-(4-bromo-2-sulfamoylphenoxy)-N-ethylacetamide
CID 82914401
N-(1-amino-2-methylpropan-2-yl)-2-(4-bromo-2-fluorophenoxy)acetamide
CID 119523767

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride?
The IUPAC name of 5-bromo-2-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride (CID 82910923) is 5-bromo-2-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride.
What is the SMILES notation for 5-bromo-2-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride?
The canonical SMILES for 5-bromo-2-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride is CCC(C)(C)NC(=O)COc1ccc(Br)cc1S(=O)(=O)Cl.
What is the InChIKey of 5-bromo-2-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride?
The InChIKey is WCROJGZZWLZSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO4S/c1-4-13(2,3)16-12(17)8-20-10-6-5-9(14)7-11(10)21(15,18)19/h5-7H,4,8H2,1-3H3,(H,16,17).
What are the key properties of 5-bromo-2-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride?
5-bromo-2-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride has a molecular weight of 398.71 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride is sourced from PubChem (CID 82910923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).