1-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-6-methylpiperidine-3-carboxylic acid

C13H21N3O4S — CID 122083384

IUPAC1-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-6-methylpiperidine-3-carboxylic acid
SMILESCCn1cc(S(=O)(=O)N2CC(C(=O)O)CCC2C)nc1C
InChIInChI=1S/C13H21N3O4S/c1-4-15-8-12(14-10(15)3)21(19,20)16-7-11(13(17)18)6-5-9(16)2/h8-9,11H,4-7H2,1-3H3,(H,17,18)
InChIKeyGUJHPFLOQCDTBM-UHFFFAOYSA-N
MW315.40 g/mol
LogP1.09
Rot. Bonds4

About 1-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-6-methylpiperidine-3-carboxylic acid

1-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-6-methylpiperidine-3-carboxylic acid (PubChem CID 122083384) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is 1-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-6-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-6-methylpiperidine-3-carboxylic acid
PubChem CID122083384
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC Name1-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-6-methylpiperidine-3-carboxylic acid
SMILESCCn1cc(S(=O)(=O)N2CC(C(=O)O)CCC2C)nc1C
InChIInChI=1S/C13H21N3O4S/c1-4-15-8-12(14-10(15)3)21(19,20)16-7-11(13(17)18)6-5-9(16)2/h8-9,11H,4-7H2,1-3H3,(H,17,18)
InChIKeyGUJHPFLOQCDTBM-UHFFFAOYSA-N
XLogP1.09
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-6-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-6-methylpiperidine-3-carboxylic acid (CID 122083384) is 1-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-6-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-6-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-6-methylpiperidine-3-carboxylic acid is CCn1cc(S(=O)(=O)N2CC(C(=O)O)CCC2C)nc1C.
What is the InChIKey of 1-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-6-methylpiperidine-3-carboxylic acid?
The InChIKey is GUJHPFLOQCDTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-4-15-8-12(14-10(15)3)21(19,20)16-7-11(13(17)18)6-5-9(16)2/h8-9,11H,4-7H2,1-3H3,(H,17,18).
What are the key properties of 1-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-6-methylpiperidine-3-carboxylic acid?
1-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-6-methylpiperidine-3-carboxylic acid has a molecular weight of 315.40 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-6-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122083384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).