1-(2,5-diethoxyphenyl)sulfonyl-4-methylimidazole

C14H18N2O4S — CID 786059

IUPAC1-(2,5-diethoxyphenyl)sulfonyl-4-methylimidazole
SMILESCCOc1ccc(OCC)c(S(=O)(=O)n2cnc(C)c2)c1
InChIInChI=1S/C14H18N2O4S/c1-4-19-12-6-7-13(20-5-2)14(8-12)21(17,18)16-9-11(3)15-10-16/h6-10H,4-5H2,1-3H3
InChIKeySQKWAKKDKAATSL-UHFFFAOYSA-N
MW310.38 g/mol
LogP2.23
Rot. Bonds6

About 1-(2,5-diethoxyphenyl)sulfonyl-4-methylimidazole

1-(2,5-diethoxyphenyl)sulfonyl-4-methylimidazole (PubChem CID 786059) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 1-(2,5-diethoxyphenyl)sulfonyl-4-methylimidazole.

Molecular Properties

Compound Name1-(2,5-diethoxyphenyl)sulfonyl-4-methylimidazole
PubChem CID786059
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name1-(2,5-diethoxyphenyl)sulfonyl-4-methylimidazole
SMILESCCOc1ccc(OCC)c(S(=O)(=O)n2cnc(C)c2)c1
InChIInChI=1S/C14H18N2O4S/c1-4-19-12-6-7-13(20-5-2)14(8-12)21(17,18)16-9-11(3)15-10-16/h6-10H,4-5H2,1-3H3
InChIKeySQKWAKKDKAATSL-UHFFFAOYSA-N
XLogP2.23
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-diethoxyphenyl)sulfonyl-4-methylimidazole?
The IUPAC name of 1-(2,5-diethoxyphenyl)sulfonyl-4-methylimidazole (CID 786059) is 1-(2,5-diethoxyphenyl)sulfonyl-4-methylimidazole.
What is the SMILES notation for 1-(2,5-diethoxyphenyl)sulfonyl-4-methylimidazole?
The canonical SMILES for 1-(2,5-diethoxyphenyl)sulfonyl-4-methylimidazole is CCOc1ccc(OCC)c(S(=O)(=O)n2cnc(C)c2)c1.
What is the InChIKey of 1-(2,5-diethoxyphenyl)sulfonyl-4-methylimidazole?
The InChIKey is SQKWAKKDKAATSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-4-19-12-6-7-13(20-5-2)14(8-12)21(17,18)16-9-11(3)15-10-16/h6-10H,4-5H2,1-3H3.
What are the key properties of 1-(2,5-diethoxyphenyl)sulfonyl-4-methylimidazole?
1-(2,5-diethoxyphenyl)sulfonyl-4-methylimidazole has a molecular weight of 310.38 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-diethoxyphenyl)sulfonyl-4-methylimidazole is sourced from PubChem (CID 786059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).