4-tert-butyl-1-methylsulfonylazepane

C11H23NO2S — CID 56791568

IUPAC4-tert-butyl-1-methylsulfonylazepane
SMILESCC(C)(C)C1CCCN(S(C)(=O)=O)CC1
InChIInChI=1S/C11H23NO2S/c1-11(2,3)10-6-5-8-12(9-7-10)15(4,13)14/h10H,5-9H2,1-4H3
InChIKeyRIGMOVPGWPEHRH-UHFFFAOYSA-N
MW233.38 g/mol
LogP2.09
Rot. Bonds1

About 4-tert-butyl-1-methylsulfonylazepane

4-tert-butyl-1-methylsulfonylazepane (PubChem CID 56791568) has the molecular formula C11H23NO2S and a molecular weight of 233.38 g/mol. Its IUPAC name is 4-tert-butyl-1-methylsulfonylazepane.

Molecular Properties

Compound Name4-tert-butyl-1-methylsulfonylazepane
PubChem CID56791568
Molecular FormulaC11H23NO2S
Molecular Weight233.38 g/mol
Exact Mass233.14
IUPAC Name4-tert-butyl-1-methylsulfonylazepane
SMILESCC(C)(C)C1CCCN(S(C)(=O)=O)CC1
InChIInChI=1S/C11H23NO2S/c1-11(2,3)10-6-5-8-12(9-7-10)15(4,13)14/h10H,5-9H2,1-4H3
InChIKeyRIGMOVPGWPEHRH-UHFFFAOYSA-N
XLogP2.09
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.38
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-methylsulfonylazepane?
The IUPAC name of 4-tert-butyl-1-methylsulfonylazepane (CID 56791568) is 4-tert-butyl-1-methylsulfonylazepane.
What is the SMILES notation for 4-tert-butyl-1-methylsulfonylazepane?
The canonical SMILES for 4-tert-butyl-1-methylsulfonylazepane is CC(C)(C)C1CCCN(S(C)(=O)=O)CC1.
What is the InChIKey of 4-tert-butyl-1-methylsulfonylazepane?
The InChIKey is RIGMOVPGWPEHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO2S/c1-11(2,3)10-6-5-8-12(9-7-10)15(4,13)14/h10H,5-9H2,1-4H3.
What are the key properties of 4-tert-butyl-1-methylsulfonylazepane?
4-tert-butyl-1-methylsulfonylazepane has a molecular weight of 233.38 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-methylsulfonylazepane is sourced from PubChem (CID 56791568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).