2-(6-methyl-1,3-benzodioxol-5-yl)-1-[1-(4-methylsulfonylphenyl)ethyl]imidazole

C20H20N2O4S — CID 70728010

IUPAC2-(6-methyl-1,3-benzodioxol-5-yl)-1-[1-(4-methylsulfonylphenyl)ethyl]imidazole
SMILESCc1cc2c(cc1-c1nccn1C(C)c1ccc(S(C)(=O)=O)cc1)OCO2
InChIInChI=1S/C20H20N2O4S/c1-13-10-18-19(26-12-25-18)11-17(13)20-21-8-9-22(20)14(2)15-4-6-16(7-5-15)27(3,23)24/h4-11,14H,12H2,1-3H3
InChIKeyBKNGEBDZZVUZLN-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.60
Rot. Bonds4

About 2-(6-methyl-1,3-benzodioxol-5-yl)-1-[1-(4-methylsulfonylphenyl)ethyl]imidazole

2-(6-methyl-1,3-benzodioxol-5-yl)-1-[1-(4-methylsulfonylphenyl)ethyl]imidazole (PubChem CID 70728010) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is 2-(6-methyl-1,3-benzodioxol-5-yl)-1-[1-(4-methylsulfonylphenyl)ethyl]imidazole.

Molecular Properties

Compound Name2-(6-methyl-1,3-benzodioxol-5-yl)-1-[1-(4-methylsulfonylphenyl)ethyl]imidazole
PubChem CID70728010
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Name2-(6-methyl-1,3-benzodioxol-5-yl)-1-[1-(4-methylsulfonylphenyl)ethyl]imidazole
SMILESCc1cc2c(cc1-c1nccn1C(C)c1ccc(S(C)(=O)=O)cc1)OCO2
InChIInChI=1S/C20H20N2O4S/c1-13-10-18-19(26-12-25-18)11-17(13)20-21-8-9-22(20)14(2)15-4-6-16(7-5-15)27(3,23)24/h4-11,14H,12H2,1-3H3
InChIKeyBKNGEBDZZVUZLN-UHFFFAOYSA-N
XLogP3.60
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(4-methylsulfonylphenyl)ethyl]-2-[5-(1H-pyrazol-5-yl)furan-2-yl]imidazole
CID 70738422
2-(6-methoxy-1,3-benzodioxol-5-yl)-1-propan-2-ylimidazole
CID 162638690
1-[3-(furan-2-yl)propyl]-2-(6-methyl-1,3-benzodioxol-5-yl)imidazole
CID 70763424
[(2S,4R)-4-[2-(6-methyl-1,3-benzodioxol-5-yl)imidazol-1-yl]pyrrolidin-2-yl]methanol
CID 154821234
3-(6-methyl-1,3-benzodioxol-5-yl)imidazo[1,5-a]pyridine
CID 116836554
1-(1,3-benzodioxol-5-yl)-2-methylsulfonylimidazole
CID 82133808
N,N-dimethyl-3-[2-[2-(6-methyl-1,3-benzodioxol-5-yl)imidazol-1-yl]phenyl]propanamide
CID 70711455
1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea
CID 42930014
2-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]pyrimidin-4-amine
CID 134704423
4-[(1S)-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]morpholine
CID 126430266
1-[(1R)-1-(4-methylsulfonylphenyl)ethyl]piperazine
CID 93464376
(4-methylpiperazin-1-yl)-[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methanone
CID 11338606

Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-1,3-benzodioxol-5-yl)-1-[1-(4-methylsulfonylphenyl)ethyl]imidazole?
The IUPAC name of 2-(6-methyl-1,3-benzodioxol-5-yl)-1-[1-(4-methylsulfonylphenyl)ethyl]imidazole (CID 70728010) is 2-(6-methyl-1,3-benzodioxol-5-yl)-1-[1-(4-methylsulfonylphenyl)ethyl]imidazole.
What is the SMILES notation for 2-(6-methyl-1,3-benzodioxol-5-yl)-1-[1-(4-methylsulfonylphenyl)ethyl]imidazole?
The canonical SMILES for 2-(6-methyl-1,3-benzodioxol-5-yl)-1-[1-(4-methylsulfonylphenyl)ethyl]imidazole is Cc1cc2c(cc1-c1nccn1C(C)c1ccc(S(C)(=O)=O)cc1)OCO2.
What is the InChIKey of 2-(6-methyl-1,3-benzodioxol-5-yl)-1-[1-(4-methylsulfonylphenyl)ethyl]imidazole?
The InChIKey is BKNGEBDZZVUZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-13-10-18-19(26-12-25-18)11-17(13)20-21-8-9-22(20)14(2)15-4-6-16(7-5-15)27(3,23)24/h4-11,14H,12H2,1-3H3.
What are the key properties of 2-(6-methyl-1,3-benzodioxol-5-yl)-1-[1-(4-methylsulfonylphenyl)ethyl]imidazole?
2-(6-methyl-1,3-benzodioxol-5-yl)-1-[1-(4-methylsulfonylphenyl)ethyl]imidazole has a molecular weight of 384.46 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-1,3-benzodioxol-5-yl)-1-[1-(4-methylsulfonylphenyl)ethyl]imidazole is sourced from PubChem (CID 70728010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).