5-(3-methoxyphenyl)-1-methyl-2-methylsulfonylimidazole-4-carboxylic acid

C13H14N2O5S — CID 117224865

IUPAC5-(3-methoxyphenyl)-1-methyl-2-methylsulfonylimidazole-4-carboxylic acid
SMILESCOc1cccc(-c2c(C(=O)O)nc(S(C)(=O)=O)n2C)c1
InChIInChI=1S/C13H14N2O5S/c1-15-11(8-5-4-6-9(7-8)20-2)10(12(16)17)14-13(15)21(3,18)19/h4-7H,1-3H3,(H,16,17)
InChIKeyQOMRPXSUNGCYHG-UHFFFAOYSA-N
MW310.33 g/mol
LogP1.20
Rot. Bonds4

About 5-(3-methoxyphenyl)-1-methyl-2-methylsulfonylimidazole-4-carboxylic acid

5-(3-methoxyphenyl)-1-methyl-2-methylsulfonylimidazole-4-carboxylic acid (PubChem CID 117224865) has the molecular formula C13H14N2O5S and a molecular weight of 310.33 g/mol. Its IUPAC name is 5-(3-methoxyphenyl)-1-methyl-2-methylsulfonylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3-methoxyphenyl)-1-methyl-2-methylsulfonylimidazole-4-carboxylic acid
PubChem CID117224865
Molecular FormulaC13H14N2O5S
Molecular Weight310.33 g/mol
Exact Mass310.06
IUPAC Name5-(3-methoxyphenyl)-1-methyl-2-methylsulfonylimidazole-4-carboxylic acid
SMILESCOc1cccc(-c2c(C(=O)O)nc(S(C)(=O)=O)n2C)c1
InChIInChI=1S/C13H14N2O5S/c1-15-11(8-5-4-6-9(7-8)20-2)10(12(16)17)14-13(15)21(3,18)19/h4-7H,1-3H3,(H,16,17)
InChIKeyQOMRPXSUNGCYHG-UHFFFAOYSA-N
XLogP1.20
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-chlorophenyl)-1-methyl-2-methylsulfonylimidazole-4-carboxylic acid
CID 117224873
5-(3-methoxyphenyl)-1-methyltriazole-4-carboxylic acid
CID 82207563
5-(3-methoxyphenyl)-1-propyltriazole-4-carboxylic acid
CID 82204829
1-(2-hydroxyethyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 82209873
3-[4-bromo-5-(3-methoxyphenyl)-1-methylimidazol-2-yl]propanoic acid
CID 84611921
6-amino-3-(3-methoxyphenyl)pyridine-2-carboxylic acid
CID 53229205
3-(3-methoxyphenyl)pyridine-2-carboxylic acid
CID 52983911
1-(4-bromophenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 112707652
1-(3-carboxyphenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 56768728
1-butan-2-yl-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 102645185
ethyl 5-(3-methoxyphenyl)-1-methyltriazole-4-carboxylate
CID 103105602
5-(4-methoxyphenyl)-1-methyl-2-methylsulfanylimidazole-4-carboxylic acid
CID 117224932

Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxyphenyl)-1-methyl-2-methylsulfonylimidazole-4-carboxylic acid?
The IUPAC name of 5-(3-methoxyphenyl)-1-methyl-2-methylsulfonylimidazole-4-carboxylic acid (CID 117224865) is 5-(3-methoxyphenyl)-1-methyl-2-methylsulfonylimidazole-4-carboxylic acid.
What is the SMILES notation for 5-(3-methoxyphenyl)-1-methyl-2-methylsulfonylimidazole-4-carboxylic acid?
The canonical SMILES for 5-(3-methoxyphenyl)-1-methyl-2-methylsulfonylimidazole-4-carboxylic acid is COc1cccc(-c2c(C(=O)O)nc(S(C)(=O)=O)n2C)c1.
What is the InChIKey of 5-(3-methoxyphenyl)-1-methyl-2-methylsulfonylimidazole-4-carboxylic acid?
The InChIKey is QOMRPXSUNGCYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5S/c1-15-11(8-5-4-6-9(7-8)20-2)10(12(16)17)14-13(15)21(3,18)19/h4-7H,1-3H3,(H,16,17).
What are the key properties of 5-(3-methoxyphenyl)-1-methyl-2-methylsulfonylimidazole-4-carboxylic acid?
5-(3-methoxyphenyl)-1-methyl-2-methylsulfonylimidazole-4-carboxylic acid has a molecular weight of 310.33 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxyphenyl)-1-methyl-2-methylsulfonylimidazole-4-carboxylic acid is sourced from PubChem (CID 117224865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).