2-[2-(tert-butylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride

C14H20ClNO4S — CID 82911939

IUPAC2-[2-(tert-butylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride
SMILESCc1cc(C)c(OCC(=O)NC(C)(C)C)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C14H20ClNO4S/c1-9-6-10(2)13(11(7-9)21(15,18)19)20-8-12(17)16-14(3,4)5/h6-7H,8H2,1-5H3,(H,16,17)
InChIKeyVTPROXUSCLOSMG-UHFFFAOYSA-N
MW333.84 g/mol
LogP2.52
Rot. Bonds4

About 2-[2-(tert-butylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride

2-[2-(tert-butylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride (PubChem CID 82911939) has the molecular formula C14H20ClNO4S and a molecular weight of 333.84 g/mol. Its IUPAC name is 2-[2-(tert-butylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride.

Molecular Properties

Compound Name2-[2-(tert-butylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride
PubChem CID82911939
Molecular FormulaC14H20ClNO4S
Molecular Weight333.84 g/mol
Exact Mass333.08
IUPAC Name2-[2-(tert-butylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride
SMILESCc1cc(C)c(OCC(=O)NC(C)(C)C)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C14H20ClNO4S/c1-9-6-10(2)13(11(7-9)21(15,18)19)20-8-12(17)16-14(3,4)5/h6-7H,8H2,1-5H3,(H,16,17)
InChIKeyVTPROXUSCLOSMG-UHFFFAOYSA-N
XLogP2.52
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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

3,5-dimethyl-2-[2-oxo-2-(prop-2-enylamino)ethoxy]benzenesulfonyl chloride
CID 82921237
2-[2-(butan-2-ylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride
CID 82911938
N-tert-butyl-2-(4-formyl-2,6-dimethylphenoxy)acetamide
CID 7696240
N-(1-hydroxy-2-methylpropan-2-yl)-2-(2,4,6-trimethylphenoxy)acetamide
CID 43390532
3,5-dimethyl-2-(2-methylpropoxy)benzenesulfonyl chloride
CID 82915232
N-tert-butyl-2-[methyl-[2-(2,4,6-trimethylphenoxy)acetyl]amino]acetamide
CID 24660351
N-tert-butyl-2-(2,4-dimethylphenoxy)acetamide
CID 965412
N-tert-butyl-2-[4-(ethylaminomethyl)-2,6-dimethylphenoxy]acetamide
CID 43276736
2-[4-(dimethylamino)-4-oxobutoxy]-3,5-dimethylbenzenesulfonyl chloride
CID 82911960
3,5-dimethyl-2-(4-methylpentoxy)benzenesulfonyl chloride
CID 83157191
5-bromo-2-[2-(cyclopropylmethylamino)-2-oxoethoxy]-3-methylbenzenesulfonyl chloride
CID 82911753
5-methyl-2-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride
CID 82911896

Frequently Asked Questions

What is the IUPAC name of 2-[2-(tert-butylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride?
The IUPAC name of 2-[2-(tert-butylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride (CID 82911939) is 2-[2-(tert-butylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride.
What is the SMILES notation for 2-[2-(tert-butylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride?
The canonical SMILES for 2-[2-(tert-butylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride is Cc1cc(C)c(OCC(=O)NC(C)(C)C)c(S(=O)(=O)Cl)c1.
What is the InChIKey of 2-[2-(tert-butylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride?
The InChIKey is VTPROXUSCLOSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO4S/c1-9-6-10(2)13(11(7-9)21(15,18)19)20-8-12(17)16-14(3,4)5/h6-7H,8H2,1-5H3,(H,16,17).
What are the key properties of 2-[2-(tert-butylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride?
2-[2-(tert-butylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride has a molecular weight of 333.84 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(tert-butylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride is sourced from PubChem (CID 82911939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).