2,2-dimethyl-3-(4-methylsulfonylphenoxy)propane-1-sulfonamide

C12H19NO5S2 — CID 64998335

IUPAC2,2-dimethyl-3-(4-methylsulfonylphenoxy)propane-1-sulfonamide
SMILESCC(C)(COc1ccc(S(C)(=O)=O)cc1)CS(N)(=O)=O
InChIInChI=1S/C12H19NO5S2/c1-12(2,9-20(13,16)17)8-18-10-4-6-11(7-5-10)19(3,14)15/h4-7H,8-9H2,1-3H3,(H2,13,16,17)
InChIKeyGKBPOIZKKKIZSA-UHFFFAOYSA-N
MW321.42 g/mol
LogP0.78
Rot. Bonds6

About 2,2-dimethyl-3-(4-methylsulfonylphenoxy)propane-1-sulfonamide

2,2-dimethyl-3-(4-methylsulfonylphenoxy)propane-1-sulfonamide (PubChem CID 64998335) has the molecular formula C12H19NO5S2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 2,2-dimethyl-3-(4-methylsulfonylphenoxy)propane-1-sulfonamide.

Molecular Properties

Compound Name2,2-dimethyl-3-(4-methylsulfonylphenoxy)propane-1-sulfonamide
PubChem CID64998335
Molecular FormulaC12H19NO5S2
Molecular Weight321.42 g/mol
Exact Mass321.07
IUPAC Name2,2-dimethyl-3-(4-methylsulfonylphenoxy)propane-1-sulfonamide
SMILESCC(C)(COc1ccc(S(C)(=O)=O)cc1)CS(N)(=O)=O
InChIInChI=1S/C12H19NO5S2/c1-12(2,9-20(13,16)17)8-18-10-4-6-11(7-5-10)19(3,14)15/h4-7H,8-9H2,1-3H3,(H2,13,16,17)
InChIKeyGKBPOIZKKKIZSA-UHFFFAOYSA-N
XLogP0.78
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-bromophenoxy)-2,2-dimethylpropane-1-sulfonamide
CID 64999626
2,2-dimethyl-3-(3-nitrophenoxy)propane-1-sulfonamide
CID 64999478
2,2-dimethyl-6-(4-methylsulfonylphenoxy)hexan-1-amine
CID 106708655
2-[(4-ethoxyphenoxy)methyl]-2-ethylbutane-1-sulfonamide
CID 65003642
1-[(2-methylpropan-2-yl)oxy]-4-methylsulfonylbenzene
CID 70933188
2-amino-2-methyl-5-(4-methylsulfonylphenoxy)pentan-1-ol
CID 64807315
2,2-dimethyl-3-methylsulfonylpropane-1-sulfonamide
CID 165485766
(2R)-4,4-dimethyl-1-(4-methylsulfonylphenoxy)pentan-2-ol
CID 59667958
2,2-dimethyl-5-(4-methylsulfonylphenoxy)pentanoic acid
CID 65259917
1-tert-butyl-4-(4-methylsulfonylphenoxy)benzene
CID 153290833
1-(5-chloropentoxy)-4-methylsulfonylbenzene
CID 43806955
2-(4-methylsulfonylphenoxy)pyridine-3-sulfonamide
CID 115928497

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(4-methylsulfonylphenoxy)propane-1-sulfonamide?
The IUPAC name of 2,2-dimethyl-3-(4-methylsulfonylphenoxy)propane-1-sulfonamide (CID 64998335) is 2,2-dimethyl-3-(4-methylsulfonylphenoxy)propane-1-sulfonamide.
What is the SMILES notation for 2,2-dimethyl-3-(4-methylsulfonylphenoxy)propane-1-sulfonamide?
The canonical SMILES for 2,2-dimethyl-3-(4-methylsulfonylphenoxy)propane-1-sulfonamide is CC(C)(COc1ccc(S(C)(=O)=O)cc1)CS(N)(=O)=O.
What is the InChIKey of 2,2-dimethyl-3-(4-methylsulfonylphenoxy)propane-1-sulfonamide?
The InChIKey is GKBPOIZKKKIZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5S2/c1-12(2,9-20(13,16)17)8-18-10-4-6-11(7-5-10)19(3,14)15/h4-7H,8-9H2,1-3H3,(H2,13,16,17).
What are the key properties of 2,2-dimethyl-3-(4-methylsulfonylphenoxy)propane-1-sulfonamide?
2,2-dimethyl-3-(4-methylsulfonylphenoxy)propane-1-sulfonamide has a molecular weight of 321.42 g/mol, XLogP of 0.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(4-methylsulfonylphenoxy)propane-1-sulfonamide is sourced from PubChem (CID 64998335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).