4-methyl-6-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-1,3-benzodioxole

C20H24O4S — CID 59546068

IUPAC4-methyl-6-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-1,3-benzodioxole
SMILESCc1cc(CCc2ccc(CS(=O)(=O)C(C)C)cc2)cc2c1OCO2
InChIInChI=1S/C20H24O4S/c1-14(2)25(21,22)12-17-7-4-16(5-8-17)6-9-18-10-15(3)20-19(11-18)23-13-24-20/h4-5,7-8,10-11,14H,6,9,12-13H2,1-3H3
InChIKeyVSWSKQYWENGPDY-UHFFFAOYSA-N
MW360.48 g/mol
LogP3.83
Rot. Bonds6

About 4-methyl-6-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-1,3-benzodioxole

4-methyl-6-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-1,3-benzodioxole (PubChem CID 59546068) has the molecular formula C20H24O4S and a molecular weight of 360.48 g/mol. Its IUPAC name is 4-methyl-6-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-1,3-benzodioxole.

Molecular Properties

Compound Name4-methyl-6-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-1,3-benzodioxole
PubChem CID59546068
Molecular FormulaC20H24O4S
Molecular Weight360.48 g/mol
Exact Mass360.14
IUPAC Name4-methyl-6-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-1,3-benzodioxole
SMILESCc1cc(CCc2ccc(CS(=O)(=O)C(C)C)cc2)cc2c1OCO2
InChIInChI=1S/C20H24O4S/c1-14(2)25(21,22)12-17-7-4-16(5-8-17)6-9-18-10-15(3)20-19(11-18)23-13-24-20/h4-5,7-8,10-11,14H,6,9,12-13H2,1-3H3
InChIKeyVSWSKQYWENGPDY-UHFFFAOYSA-N
XLogP3.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(7-methyl-1,3-benzodioxol-5-yl)propan-2-ol
CID 117284494
N-[4-[[(7-methyl-1,3-benzodioxol-5-yl)amino]methyl]phenyl]propane-2-sulfonamide
CID 59230979
2-methyl-1-(7-methyl-1,3-benzodioxol-5-yl)propan-2-amine
CID 117296103
2-cyclohexyl-5-[2-(4-methylphenyl)ethyl]isoindole-1,3-dione;4-methyl-5-[2-(4-methylphenyl)ethyl]-1,3-benzodioxole;2-methyl-5-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1H-indene;3-[2-(4-methylphenyl)ethyl]benzamide;5-[2-(4-methylphenyl)ethyl]-1,3-benzodioxole;6-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine;4-methyl-6-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-1,3-benzodioxole;hexakis(propane-2-sulfinate)
CID 161127782
1-[4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]phenyl]pyrrolidin-2-one
CID 158885536
(2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2,4,6-trimethylphenyl)propanamide
CID 8747887
(2S)-2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfonyl]-N-cyclopropylpropanamide
CID 94025476
1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(7-methyl-1,3-benzodioxol-5-yl)ethanone
CID 58144932
2-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol
CID 117284513
6-methyl-8-propyl-1,5-benzodioxepin-3-one
CID 170163025
3-(7-methyl-1,3-benzodioxol-5-yl)prop-2-enoic acid
CID 123758547
1-(6-methyl-1,3-benzodioxol-5-yl)ethanesulfonyl chloride
CID 116866355

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-1,3-benzodioxole?
The IUPAC name of 4-methyl-6-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-1,3-benzodioxole (CID 59546068) is 4-methyl-6-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-1,3-benzodioxole.
What is the SMILES notation for 4-methyl-6-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-1,3-benzodioxole?
The canonical SMILES for 4-methyl-6-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-1,3-benzodioxole is Cc1cc(CCc2ccc(CS(=O)(=O)C(C)C)cc2)cc2c1OCO2.
What is the InChIKey of 4-methyl-6-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-1,3-benzodioxole?
The InChIKey is VSWSKQYWENGPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O4S/c1-14(2)25(21,22)12-17-7-4-16(5-8-17)6-9-18-10-15(3)20-19(11-18)23-13-24-20/h4-5,7-8,10-11,14H,6,9,12-13H2,1-3H3.
What are the key properties of 4-methyl-6-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-1,3-benzodioxole?
4-methyl-6-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-1,3-benzodioxole has a molecular weight of 360.48 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-1,3-benzodioxole is sourced from PubChem (CID 59546068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).