[3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazol-4-yl]methyl acetate

C16H20N2O4S — CID 23343254

IUPAC[3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazol-4-yl]methyl acetate
SMILESCC(=O)OCc1cnc(C(C)C)n1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H20N2O4S/c1-11(2)16-17-9-14(10-22-13(4)19)18(16)23(20,21)15-7-5-12(3)6-8-15/h5-9,11H,10H2,1-4H3
InChIKeyRXHJLMRVIZBHIX-UHFFFAOYSA-N
MW336.41 g/mol
LogP2.62
Rot. Bonds5

About [3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazol-4-yl]methyl acetate

[3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazol-4-yl]methyl acetate (PubChem CID 23343254) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is [3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazol-4-yl]methyl acetate.

Molecular Properties

Compound Name[3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazol-4-yl]methyl acetate
PubChem CID23343254
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name[3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazol-4-yl]methyl acetate
SMILESCC(=O)OCc1cnc(C(C)C)n1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H20N2O4S/c1-11(2)16-17-9-14(10-22-13(4)19)18(16)23(20,21)15-7-5-12(3)6-8-15/h5-9,11H,10H2,1-4H3
InChIKeyRXHJLMRVIZBHIX-UHFFFAOYSA-N
XLogP2.62
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (E)-2-fluoro-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]prop-2-enoate
CID 176421968
(1-((4-Methylphenyl)sulfonyl)-1H-imidazol-4-yl)methyl acetate
CID 382148
(1-((4-Methylphenyl)sulfonyl)-1H-imidazol-5-yl)methanol
CID 382151
(1-((4-Methylphenyl)sulfonyl)-1H-imidazol-5-yl)methyl acetate
CID 382152
tert-butyl (Z)-2-fluoro-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]prop-2-enoate
CID 101414553
[2-Fluoro-3-(4-methylphenyl)sulfonylimidazol-4-yl]methyl acetate
CID 23343219
2-(1H-imidazol-5-ylmethoxy)propyl 4-methylbenzenesulfonate;2,2,2-trifluoroacetic acid
CID 172794505
2-Ethyl-4-methyl-1-[(4-methylphenyl)sulfonyl]imidazole
CID 20788099
1-(4-Methylphenylsulfonyl)-4-methanesulfonyloxvmethyl imidazole
CID 10806320
1H-Imidazole-4-methanol, 1-[(4-methylphenyl)sulfonyl]-
CID 11528946
[3-(4-Methylphenyl)sulfonyl-2,5-di(propan-2-yl)imidazol-4-yl]methyl acetate
CID 23343213
[2,5-Dimethyl-3-(4-methylphenyl)sulfonylimidazol-4-yl]methyl acetate
CID 23343223

Frequently Asked Questions

What is the IUPAC name of [3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazol-4-yl]methyl acetate?
The IUPAC name of [3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazol-4-yl]methyl acetate (CID 23343254) is [3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazol-4-yl]methyl acetate.
What is the SMILES notation for [3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazol-4-yl]methyl acetate?
The canonical SMILES for [3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazol-4-yl]methyl acetate is CC(=O)OCc1cnc(C(C)C)n1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazol-4-yl]methyl acetate?
The InChIKey is RXHJLMRVIZBHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-11(2)16-17-9-14(10-22-13(4)19)18(16)23(20,21)15-7-5-12(3)6-8-15/h5-9,11H,10H2,1-4H3.
What are the key properties of [3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazol-4-yl]methyl acetate?
[3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazol-4-yl]methyl acetate has a molecular weight of 336.41 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazol-4-yl]methyl acetate is sourced from PubChem (CID 23343254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).