1-(1,2-dimethylimidazol-4-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid

C12H19N3O4S — CID 122105659

IUPAC1-(1,2-dimethylimidazol-4-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid
SMILESCc1nc(S(=O)(=O)N2CC(C)CC(C(=O)O)C2)cn1C
InChIInChI=1S/C12H19N3O4S/c1-8-4-10(12(16)17)6-15(5-8)20(18,19)11-7-14(3)9(2)13-11/h7-8,10H,4-6H2,1-3H3,(H,16,17)
InChIKeyMRCZKQTUCIPAJT-UHFFFAOYSA-N
MW301.37 g/mol
LogP0.46
Rot. Bonds3

About 1-(1,2-dimethylimidazol-4-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid

1-(1,2-dimethylimidazol-4-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid (PubChem CID 122105659) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 1-(1,2-dimethylimidazol-4-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1,2-dimethylimidazol-4-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid
PubChem CID122105659
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name1-(1,2-dimethylimidazol-4-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid
SMILESCc1nc(S(=O)(=O)N2CC(C)CC(C(=O)O)C2)cn1C
InChIInChI=1S/C12H19N3O4S/c1-8-4-10(12(16)17)6-15(5-8)20(18,19)11-7-14(3)9(2)13-11/h7-8,10H,4-6H2,1-3H3,(H,16,17)
InChIKeyMRCZKQTUCIPAJT-UHFFFAOYSA-N
XLogP0.46
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-methyl-1-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxylic acid
CID 122106242
1-(1,2-dimethylimidazol-4-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 63033046
1-(1,3-dimethylpyrazol-4-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122106212
2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]propanoic acid
CID 62311267
1-(2,5-dimethyl-3-methylsulfonylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105785
1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-5-methylpiperidine-3-carboxylic acid
CID 122105677
1-(3,4-dimethylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105508
1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122106094
1-(2-fluoro-4-methylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105615
3-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]-6-(4-methylpiperidin-1-yl)pyridazine
CID 122336258
1-[1-(2-methoxyethyl)pyrazol-4-yl]sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105832
5-methyl-1-(3-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylic acid
CID 122105889

Frequently Asked Questions

What is the IUPAC name of 1-(1,2-dimethylimidazol-4-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(1,2-dimethylimidazol-4-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid (CID 122105659) is 1-(1,2-dimethylimidazol-4-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(1,2-dimethylimidazol-4-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(1,2-dimethylimidazol-4-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid is Cc1nc(S(=O)(=O)N2CC(C)CC(C(=O)O)C2)cn1C.
What is the InChIKey of 1-(1,2-dimethylimidazol-4-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
The InChIKey is MRCZKQTUCIPAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-8-4-10(12(16)17)6-15(5-8)20(18,19)11-7-14(3)9(2)13-11/h7-8,10H,4-6H2,1-3H3,(H,16,17).
What are the key properties of 1-(1,2-dimethylimidazol-4-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
1-(1,2-dimethylimidazol-4-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid has a molecular weight of 301.37 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-dimethylimidazol-4-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122105659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).