4-(2-tert-butylsulfonylethoxy)-3-chlorobenzenesulfonamide

C12H18ClNO5S2 — CID 106726844

IUPAC4-(2-tert-butylsulfonylethoxy)-3-chlorobenzenesulfonamide
SMILESCC(C)(C)S(=O)(=O)CCOc1ccc(S(N)(=O)=O)cc1Cl
InChIInChI=1S/C12H18ClNO5S2/c1-12(2,3)20(15,16)7-6-19-11-5-4-9(8-10(11)13)21(14,17)18/h4-5,8H,6-7H2,1-3H3,(H2,14,17,18)
InChIKeyCSBOLUDJLMJZLK-UHFFFAOYSA-N
MW355.87 g/mol
LogP1.58
Rot. Bonds5

About 4-(2-tert-butylsulfonylethoxy)-3-chlorobenzenesulfonamide

4-(2-tert-butylsulfonylethoxy)-3-chlorobenzenesulfonamide (PubChem CID 106726844) has the molecular formula C12H18ClNO5S2 and a molecular weight of 355.87 g/mol. Its IUPAC name is 4-(2-tert-butylsulfonylethoxy)-3-chlorobenzenesulfonamide.

Molecular Properties

Compound Name4-(2-tert-butylsulfonylethoxy)-3-chlorobenzenesulfonamide
PubChem CID106726844
Molecular FormulaC12H18ClNO5S2
Molecular Weight355.87 g/mol
Exact Mass355.03
IUPAC Name4-(2-tert-butylsulfonylethoxy)-3-chlorobenzenesulfonamide
SMILESCC(C)(C)S(=O)(=O)CCOc1ccc(S(N)(=O)=O)cc1Cl
InChIInChI=1S/C12H18ClNO5S2/c1-12(2,3)20(15,16)7-6-19-11-5-4-9(8-10(11)13)21(14,17)18/h4-5,8H,6-7H2,1-3H3,(H2,14,17,18)
InChIKeyCSBOLUDJLMJZLK-UHFFFAOYSA-N
XLogP1.58
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-4-(3,3-dimethylbutoxy)benzenesulfonamide
CID 61481232
1-(2-tert-butylsulfonylethoxy)-2-chloro-4-(chloromethyl)benzene
CID 106726569
(1R)-1-[4-(2-tert-butylsulfonylethoxy)-3-chlorophenyl]ethanamine
CID 106722525
(1S)-1-[4-(2-tert-butylsulfonylethoxy)-3-chlorophenyl]ethanol
CID 106726351
3-chloro-4-(3-methylbut-3-enoxy)benzenesulfonamide
CID 114473013
3-chloro-4-[3-(2-methoxyethoxy)propoxy]benzenesulfonamide
CID 103410565
tert-butyl 16-(2-chloro-4-sulfamoylphenoxy)hexadecanoate
CID 170650786
3-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonyl chloride
CID 112588511
3-chloro-4-(2-imidazol-1-ylethoxy)benzenesulfonamide
CID 82921140
4-(2-ethylsulfonylethoxy)-3-propan-2-ylbenzenesulfonamide
CID 61057154
3-(2-chloro-4-sulfamoylphenoxy)-N-cyclopropylpropanamide
CID 82921576
2-(2-chloro-4-sulfamoylphenoxy)-N-ethylacetamide
CID 82921286

Frequently Asked Questions

What is the IUPAC name of 4-(2-tert-butylsulfonylethoxy)-3-chlorobenzenesulfonamide?
The IUPAC name of 4-(2-tert-butylsulfonylethoxy)-3-chlorobenzenesulfonamide (CID 106726844) is 4-(2-tert-butylsulfonylethoxy)-3-chlorobenzenesulfonamide.
What is the SMILES notation for 4-(2-tert-butylsulfonylethoxy)-3-chlorobenzenesulfonamide?
The canonical SMILES for 4-(2-tert-butylsulfonylethoxy)-3-chlorobenzenesulfonamide is CC(C)(C)S(=O)(=O)CCOc1ccc(S(N)(=O)=O)cc1Cl.
What is the InChIKey of 4-(2-tert-butylsulfonylethoxy)-3-chlorobenzenesulfonamide?
The InChIKey is CSBOLUDJLMJZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO5S2/c1-12(2,3)20(15,16)7-6-19-11-5-4-9(8-10(11)13)21(14,17)18/h4-5,8H,6-7H2,1-3H3,(H2,14,17,18).
What are the key properties of 4-(2-tert-butylsulfonylethoxy)-3-chlorobenzenesulfonamide?
4-(2-tert-butylsulfonylethoxy)-3-chlorobenzenesulfonamide has a molecular weight of 355.87 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-tert-butylsulfonylethoxy)-3-chlorobenzenesulfonamide is sourced from PubChem (CID 106726844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).