methyl 1-(azepan-1-ylsulfonyl)piperidine-4-carboxylate

C13H24N2O4S — CID 43409811

IUPACmethyl 1-(azepan-1-ylsulfonyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(S(=O)(=O)N2CCCCCC2)CC1
InChIInChI=1S/C13H24N2O4S/c1-19-13(16)12-6-10-15(11-7-12)20(17,18)14-8-4-2-3-5-9-14/h12H,2-11H2,1H3
InChIKeyHVDKDUIMLOUXNT-UHFFFAOYSA-N
MW304.41 g/mol
LogP0.99
Rot. Bonds3

About methyl 1-(azepan-1-ylsulfonyl)piperidine-4-carboxylate

methyl 1-(azepan-1-ylsulfonyl)piperidine-4-carboxylate (PubChem CID 43409811) has the molecular formula C13H24N2O4S and a molecular weight of 304.41 g/mol. Its IUPAC name is methyl 1-(azepan-1-ylsulfonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(azepan-1-ylsulfonyl)piperidine-4-carboxylate
PubChem CID43409811
Molecular FormulaC13H24N2O4S
Molecular Weight304.41 g/mol
Exact Mass304.15
IUPAC Namemethyl 1-(azepan-1-ylsulfonyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(S(=O)(=O)N2CCCCCC2)CC1
InChIInChI=1S/C13H24N2O4S/c1-19-13(16)12-6-10-15(11-7-12)20(17,18)14-8-4-2-3-5-9-14/h12H,2-11H2,1H3
InChIKeyHVDKDUIMLOUXNT-UHFFFAOYSA-N
XLogP0.99
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(azepan-1-ylsulfonyl)piperidine-4-carboxylate?
The IUPAC name of methyl 1-(azepan-1-ylsulfonyl)piperidine-4-carboxylate (CID 43409811) is methyl 1-(azepan-1-ylsulfonyl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(azepan-1-ylsulfonyl)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-(azepan-1-ylsulfonyl)piperidine-4-carboxylate is COC(=O)C1CCN(S(=O)(=O)N2CCCCCC2)CC1.
What is the InChIKey of methyl 1-(azepan-1-ylsulfonyl)piperidine-4-carboxylate?
The InChIKey is HVDKDUIMLOUXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4S/c1-19-13(16)12-6-10-15(11-7-12)20(17,18)14-8-4-2-3-5-9-14/h12H,2-11H2,1H3.
What are the key properties of methyl 1-(azepan-1-ylsulfonyl)piperidine-4-carboxylate?
methyl 1-(azepan-1-ylsulfonyl)piperidine-4-carboxylate has a molecular weight of 304.41 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(azepan-1-ylsulfonyl)piperidine-4-carboxylate is sourced from PubChem (CID 43409811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).