2-[2-(butan-2-ylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride

C14H20ClNO4S — CID 82911938

IUPAC2-[2-(butan-2-ylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride
SMILESCCC(C)NC(=O)COc1c(C)cc(C)cc1S(=O)(=O)Cl
InChIInChI=1S/C14H20ClNO4S/c1-5-11(4)16-13(17)8-20-14-10(3)6-9(2)7-12(14)21(15,18)19/h6-7,11H,5,8H2,1-4H3,(H,16,17)
InChIKeyQBLKTLWWFVLYRP-UHFFFAOYSA-N
MW333.84 g/mol
LogP2.52
Rot. Bonds6

About 2-[2-(butan-2-ylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride

2-[2-(butan-2-ylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride (PubChem CID 82911938) has the molecular formula C14H20ClNO4S and a molecular weight of 333.84 g/mol. Its IUPAC name is 2-[2-(butan-2-ylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride.

Molecular Properties

Compound Name2-[2-(butan-2-ylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride
PubChem CID82911938
Molecular FormulaC14H20ClNO4S
Molecular Weight333.84 g/mol
Exact Mass333.08
IUPAC Name2-[2-(butan-2-ylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride
SMILESCCC(C)NC(=O)COc1c(C)cc(C)cc1S(=O)(=O)Cl
InChIInChI=1S/C14H20ClNO4S/c1-5-11(4)16-13(17)8-20-14-10(3)6-9(2)7-12(14)21(15,18)19/h6-7,11H,5,8H2,1-4H3,(H,16,17)
InChIKeyQBLKTLWWFVLYRP-UHFFFAOYSA-N
XLogP2.52
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 ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(tert-butylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride
CID 82911939
3,5-dimethyl-2-[2-oxo-2-(prop-2-enylamino)ethoxy]benzenesulfonyl chloride
CID 82921237
3,5-dimethyl-2-(2-methylpropoxy)benzenesulfonyl chloride
CID 82915232
N-butan-2-yl-2-[2,6-dimethyl-4-(methylaminomethyl)phenoxy]acetamide
CID 43276661
N-butan-2-yl-2-(3-hydroxy-5-methylphenoxy)acetamide
CID 107680226
3,5-dimethyl-2-(4-methylpentoxy)benzenesulfonyl chloride
CID 83157191
2-(4-bromo-2-formyl-6-methylphenoxy)-N-butan-2-ylacetamide
CID 112620746
2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-butan-2-ylacetamide
CID 112621010
2-[4-(2-aminoethyl)-2,6-dibromophenoxy]-N-butan-2-ylacetamide
CID 107739637
N-butan-2-yl-2-(2-chloro-5-methylphenoxy)acetamide
CID 60623539
N-butan-2-yl-2-(4-chloro-2-methylphenoxy)acetamide
CID 3558028
N-butan-2-yl-2-(2,4-dichloro-6-formylphenoxy)acetamide
CID 43516026

Frequently Asked Questions

What is the IUPAC name of 2-[2-(butan-2-ylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride?
The IUPAC name of 2-[2-(butan-2-ylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride (CID 82911938) is 2-[2-(butan-2-ylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride.
What is the SMILES notation for 2-[2-(butan-2-ylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride?
The canonical SMILES for 2-[2-(butan-2-ylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride is CCC(C)NC(=O)COc1c(C)cc(C)cc1S(=O)(=O)Cl.
What is the InChIKey of 2-[2-(butan-2-ylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride?
The InChIKey is QBLKTLWWFVLYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO4S/c1-5-11(4)16-13(17)8-20-14-10(3)6-9(2)7-12(14)21(15,18)19/h6-7,11H,5,8H2,1-4H3,(H,16,17).
What are the key properties of 2-[2-(butan-2-ylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride?
2-[2-(butan-2-ylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride has a molecular weight of 333.84 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(butan-2-ylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride is sourced from PubChem (CID 82911938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).