5-bromo-2-[2-(3-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride

C13H17BrClNO4S — CID 82910919

IUPAC5-bromo-2-[2-(3-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride
SMILESCC(C)C(C)NC(=O)COc1ccc(Br)cc1S(=O)(=O)Cl
InChIInChI=1S/C13H17BrClNO4S/c1-8(2)9(3)16-13(17)7-20-11-5-4-10(14)6-12(11)21(15,18)19/h4-6,8-9H,7H2,1-3H3,(H,16,17)
InChIKeyNLZPVFPNJOAAID-UHFFFAOYSA-N
MW398.71 g/mol
LogP2.92
Rot. Bonds6

About 5-bromo-2-[2-(3-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride

5-bromo-2-[2-(3-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride (PubChem CID 82910919) has the molecular formula C13H17BrClNO4S and a molecular weight of 398.71 g/mol. Its IUPAC name is 5-bromo-2-[2-(3-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride.

Molecular Properties

Compound Name5-bromo-2-[2-(3-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride
PubChem CID82910919
Molecular FormulaC13H17BrClNO4S
Molecular Weight398.71 g/mol
Exact Mass396.98
IUPAC Name5-bromo-2-[2-(3-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride
SMILESCC(C)C(C)NC(=O)COc1ccc(Br)cc1S(=O)(=O)Cl
InChIInChI=1S/C13H17BrClNO4S/c1-8(2)9(3)16-13(17)7-20-11-5-4-10(14)6-12(11)21(15,18)19/h4-6,8-9H,7H2,1-3H3,(H,16,17)
InChIKeyNLZPVFPNJOAAID-UHFFFAOYSA-N
XLogP2.92
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 ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromo-2-sulfamoylphenoxy)-N-(3-methylbutan-2-yl)acetamide
CID 82916940
2-(4-bromo-2-propan-2-ylphenoxy)-N-(3-methylbutan-2-yl)acetamide
CID 115401934
5-bromo-2-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride
CID 82910923
N-(3-methylbutan-2-yl)-2-(4-methyl-2-sulfamoylphenoxy)acetamide
CID 82914156
5-bromo-2-[2-[ethyl(methyl)amino]-2-oxoethoxy]benzenesulfonyl chloride
CID 82910581
N-(3-methylbutan-2-yl)-2-(2,4,6-tribromophenoxy)acetamide
CID 42977194
2-(2,4-dichlorophenoxy)-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 94223668
2-(4-bromo-2-sulfamoylphenoxy)-N-ethylacetamide
CID 82914401
(2R)-2-[[2-(2,4-dibromophenoxy)acetyl]amino]propanoic acid
CID 54991092
2-[2-(hydroxymethyl)-4-methylphenoxy]-N-(3-methylbutan-2-yl)acetamide
CID 55206471
2-(2-chloro-4-cyanophenoxy)-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 8976737
N-[(2S)-3-methylbutan-2-yl]-2-(2-methylphenoxy)acetamide
CID 94223613

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-(3-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride?
The IUPAC name of 5-bromo-2-[2-(3-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride (CID 82910919) is 5-bromo-2-[2-(3-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride.
What is the SMILES notation for 5-bromo-2-[2-(3-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride?
The canonical SMILES for 5-bromo-2-[2-(3-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride is CC(C)C(C)NC(=O)COc1ccc(Br)cc1S(=O)(=O)Cl.
What is the InChIKey of 5-bromo-2-[2-(3-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride?
The InChIKey is NLZPVFPNJOAAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO4S/c1-8(2)9(3)16-13(17)7-20-11-5-4-10(14)6-12(11)21(15,18)19/h4-6,8-9H,7H2,1-3H3,(H,16,17).
What are the key properties of 5-bromo-2-[2-(3-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride?
5-bromo-2-[2-(3-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride has a molecular weight of 398.71 g/mol, XLogP of 2.92, 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-(3-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride is sourced from PubChem (CID 82910919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).