1-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-2-methylpiperidine-2-carboxylic acid

C12H19N3O4S — CID 104595659

IUPAC1-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-2-methylpiperidine-2-carboxylic acid
SMILESCCc1ncc(S(=O)(=O)N2CCCCC2(C)C(=O)O)[nH]1
InChIInChI=1S/C12H19N3O4S/c1-3-9-13-8-10(14-9)20(18,19)15-7-5-4-6-12(15,2)11(16)17/h8H,3-7H2,1-2H3,(H,13,14)(H,16,17)
InChIKeyBLIMKOJRBPCONB-UHFFFAOYSA-N
MW301.37 g/mol
LogP0.99
Rot. Bonds4

About 1-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-2-methylpiperidine-2-carboxylic acid

1-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-2-methylpiperidine-2-carboxylic acid (PubChem CID 104595659) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 1-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-2-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-2-methylpiperidine-2-carboxylic acid
PubChem CID104595659
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name1-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-2-methylpiperidine-2-carboxylic acid
SMILESCCc1ncc(S(=O)(=O)N2CCCCC2(C)C(=O)O)[nH]1
InChIInChI=1S/C12H19N3O4S/c1-3-9-13-8-10(14-9)20(18,19)15-7-5-4-6-12(15,2)11(16)17/h8H,3-7H2,1-2H3,(H,13,14)(H,16,17)
InChIKeyBLIMKOJRBPCONB-UHFFFAOYSA-N
XLogP0.99
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1H-imidazol-4-ylsulfonyl)piperidine-3-carboxylic acid
CID 3450940
3,3-difluoro-1-[(2-propan-2-yl-1H-imidazol-5-yl)sulfonyl]piperidine-4-carboxylic acid
CID 136543090
(2R)-4,4-difluoro-1-[(2-propan-2-yl-1H-imidazol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid
CID 146108071
1-(1H-imidazol-2-ylsulfonyl)piperidine-2-carboxylic acid
CID 17901363
(3S)-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxylic acid
CID 51422583
(3R)-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxylic acid
CID 51422585
2-[(1,2-Dimethylimidazol-4-yl)sulfonylamino]-2-methylpentanoic acid
CID 62061558
1-(1,2-Dimethylimidazol-4-yl)sulfonylpiperidine-2-carboxylic acid
CID 62062088
1-(2-Methyl-1-propylimidazol-4-yl)sulfonylpiperidine-2-carboxylic acid
CID 62062316
1-(1-Ethyl-2-methylimidazol-4-yl)sulfonylpiperidine-2-carboxylic acid
CID 62062317
1-[(1,2-Dimethylimidazol-4-yl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 62063148
1-[(1,2-Dimethylimidazol-4-yl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 62063669

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-2-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-2-methylpiperidine-2-carboxylic acid (CID 104595659) is 1-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-2-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-2-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-2-methylpiperidine-2-carboxylic acid is CCc1ncc(S(=O)(=O)N2CCCCC2(C)C(=O)O)[nH]1.
What is the InChIKey of 1-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-2-methylpiperidine-2-carboxylic acid?
The InChIKey is BLIMKOJRBPCONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-3-9-13-8-10(14-9)20(18,19)15-7-5-4-6-12(15,2)11(16)17/h8H,3-7H2,1-2H3,(H,13,14)(H,16,17).
What are the key properties of 1-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-2-methylpiperidine-2-carboxylic acid?
1-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-2-methylpiperidine-2-carboxylic acid has a molecular weight of 301.37 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-2-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 104595659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).