1-(piperidin-1-ylsulfonylazaniumyl)cyclohexane-1-carboxylate

C12H22N2O4S — CID 28784446

IUPAC1-(piperidin-1-ylsulfonylazaniumyl)cyclohexane-1-carboxylate
SMILESO=C([O-])C1([NH2+]S(=O)(=O)N2CCCCC2)CCCCC1
InChIInChI=1S/C12H22N2O4S/c15-11(16)12(7-3-1-4-8-12)13-19(17,18)14-9-5-2-6-10-14/h13H,1-10H2,(H,15,16)
InChIKeyJDMZORPNEJPCLW-UHFFFAOYSA-N
MW290.39 g/mol
LogP-1.27
Rot. Bonds4

About 1-(piperidin-1-ylsulfonylazaniumyl)cyclohexane-1-carboxylate

1-(piperidin-1-ylsulfonylazaniumyl)cyclohexane-1-carboxylate (PubChem CID 28784446) has the molecular formula C12H22N2O4S and a molecular weight of 290.39 g/mol. Its IUPAC name is 1-(piperidin-1-ylsulfonylazaniumyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name1-(piperidin-1-ylsulfonylazaniumyl)cyclohexane-1-carboxylate
PubChem CID28784446
Molecular FormulaC12H22N2O4S
Molecular Weight290.39 g/mol
Exact Mass290.13
IUPAC Name1-(piperidin-1-ylsulfonylazaniumyl)cyclohexane-1-carboxylate
SMILESO=C([O-])C1([NH2+]S(=O)(=O)N2CCCCC2)CCCCC1
InChIInChI=1S/C12H22N2O4S/c15-11(16)12(7-3-1-4-8-12)13-19(17,18)14-9-5-2-6-10-14/h13H,1-10H2,(H,15,16)
InChIKeyJDMZORPNEJPCLW-UHFFFAOYSA-N
XLogP-1.27
TPSA94.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 5-1.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(piperidin-1-ylsulfonylazaniumyl)cyclohexane-1-carboxylate?
The IUPAC name of 1-(piperidin-1-ylsulfonylazaniumyl)cyclohexane-1-carboxylate (CID 28784446) is 1-(piperidin-1-ylsulfonylazaniumyl)cyclohexane-1-carboxylate.
What is the SMILES notation for 1-(piperidin-1-ylsulfonylazaniumyl)cyclohexane-1-carboxylate?
The canonical SMILES for 1-(piperidin-1-ylsulfonylazaniumyl)cyclohexane-1-carboxylate is O=C([O-])C1([NH2+]S(=O)(=O)N2CCCCC2)CCCCC1.
What is the InChIKey of 1-(piperidin-1-ylsulfonylazaniumyl)cyclohexane-1-carboxylate?
The InChIKey is JDMZORPNEJPCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4S/c15-11(16)12(7-3-1-4-8-12)13-19(17,18)14-9-5-2-6-10-14/h13H,1-10H2,(H,15,16).
What are the key properties of 1-(piperidin-1-ylsulfonylazaniumyl)cyclohexane-1-carboxylate?
1-(piperidin-1-ylsulfonylazaniumyl)cyclohexane-1-carboxylate has a molecular weight of 290.39 g/mol, XLogP of -1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(piperidin-1-ylsulfonylazaniumyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 28784446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).