methyl 1-(5-chloro-1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxylate

C11H16ClN3O4S — CID 35298247

IUPACmethyl 1-(5-chloro-1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxylate
SMILESCOC(=O)C1CCN(S(=O)(=O)c2ncn(C)c2Cl)CC1
InChIInChI=1S/C11H16ClN3O4S/c1-14-7-13-10(9(14)12)20(17,18)15-5-3-8(4-6-15)11(16)19-2/h7-8H,3-6H2,1-2H3
InChIKeyZFBCXXVNCFVUMB-UHFFFAOYSA-N
MW321.79 g/mol
LogP0.65
Rot. Bonds3

About methyl 1-(5-chloro-1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxylate

methyl 1-(5-chloro-1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxylate (PubChem CID 35298247) has the molecular formula C11H16ClN3O4S and a molecular weight of 321.79 g/mol. Its IUPAC name is methyl 1-(5-chloro-1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-chloro-1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxylate
PubChem CID35298247
Molecular FormulaC11H16ClN3O4S
Molecular Weight321.79 g/mol
Exact Mass321.06
IUPAC Namemethyl 1-(5-chloro-1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxylate
SMILESCOC(=O)C1CCN(S(=O)(=O)c2ncn(C)c2Cl)CC1
InChIInChI=1S/C11H16ClN3O4S/c1-14-7-13-10(9(14)12)20(17,18)15-5-3-8(4-6-15)11(16)19-2/h7-8H,3-6H2,1-2H3
InChIKeyZFBCXXVNCFVUMB-UHFFFAOYSA-N
XLogP0.65
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-chloro-1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of methyl 1-(5-chloro-1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxylate (CID 35298247) is methyl 1-(5-chloro-1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(5-chloro-1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for methyl 1-(5-chloro-1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxylate is COC(=O)C1CCN(S(=O)(=O)c2ncn(C)c2Cl)CC1.
What is the InChIKey of methyl 1-(5-chloro-1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxylate?
The InChIKey is ZFBCXXVNCFVUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O4S/c1-14-7-13-10(9(14)12)20(17,18)15-5-3-8(4-6-15)11(16)19-2/h7-8H,3-6H2,1-2H3.
What are the key properties of methyl 1-(5-chloro-1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxylate?
methyl 1-(5-chloro-1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxylate has a molecular weight of 321.79 g/mol, XLogP of 0.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-chloro-1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 35298247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).