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

C14H20ClNO4S — CID 82911896

IUPAC5-methyl-2-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride
SMILESCCC(C)(C)NC(=O)COc1ccc(C)cc1S(=O)(=O)Cl
InChIInChI=1S/C14H20ClNO4S/c1-5-14(3,4)16-13(17)9-20-11-7-6-10(2)8-12(11)21(15,18)19/h6-8H,5,9H2,1-4H3,(H,16,17)
InChIKeyOZIAWAZLOWDWFT-UHFFFAOYSA-N
MW333.84 g/mol
LogP2.61
Rot. Bonds6

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

5-methyl-2-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride (PubChem CID 82911896) has the molecular formula C14H20ClNO4S and a molecular weight of 333.84 g/mol. Its IUPAC name is 5-methyl-2-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride.

Molecular Properties

Compound Name5-methyl-2-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride
PubChem CID82911896
Molecular FormulaC14H20ClNO4S
Molecular Weight333.84 g/mol
Exact Mass333.08
IUPAC Name5-methyl-2-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride
SMILESCCC(C)(C)NC(=O)COc1ccc(C)cc1S(=O)(=O)Cl
InChIInChI=1S/C14H20ClNO4S/c1-5-14(3,4)16-13(17)9-20-11-7-6-10(2)8-12(11)21(15,18)19/h6-8H,5,9H2,1-4H3,(H,16,17)
InChIKeyOZIAWAZLOWDWFT-UHFFFAOYSA-N
XLogP2.61
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-2-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride
CID 82910923
3-methyl-4-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride
CID 82911316
2-(2-chloro-5-methylphenoxy)-N-(2-methylbutan-2-yl)acetamide
CID 78770055
5-methyl-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]benzenesulfonyl chloride
CID 82911879
3-bromo-4-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride
CID 82913922
2-[2-(cyclopropylmethylamino)-2-oxoethoxy]-5-methylbenzenesulfonyl chloride
CID 82909707
4-methyl-2-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzamide
CID 36578757
2-[2-(dimethylamino)-2-oxoethoxy]-5-methylbenzenesulfonyl chloride
CID 82910026
N-(2-methylbutan-2-yl)-2-(4-methylphenoxy)acetamide
CID 50944675
N-(2-methylbutan-2-yl)-2-[5-methyl-2-[1-(methylamino)ethyl]phenoxy]acetamide
CID 63639941
4-methyl-3-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzoic acid
CID 60703784
2-(5-bromo-2-methylphenoxy)-N-(2-methylbutan-2-yl)acetamide
CID 107284240

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride?
The IUPAC name of 5-methyl-2-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride (CID 82911896) is 5-methyl-2-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride.
What is the SMILES notation for 5-methyl-2-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride?
The canonical SMILES for 5-methyl-2-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride is CCC(C)(C)NC(=O)COc1ccc(C)cc1S(=O)(=O)Cl.
What is the InChIKey of 5-methyl-2-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride?
The InChIKey is OZIAWAZLOWDWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO4S/c1-5-14(3,4)16-13(17)9-20-11-7-6-10(2)8-12(11)21(15,18)19/h6-8H,5,9H2,1-4H3,(H,16,17).
What are the key properties of 5-methyl-2-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride?
5-methyl-2-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride has a molecular weight of 333.84 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride is sourced from PubChem (CID 82911896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).