tert-butyl N-(4-pyridin-2-ylsulfonyl-1-bicyclo[2.2.2]octanyl)carbamate

C18H26N2O4S — CID 178146206

IUPACtert-butyl N-(4-pyridin-2-ylsulfonyl-1-bicyclo[2.2.2]octanyl)carbamate
SMILESCC(C)(C)OC(=O)NC12CCC(S(=O)(=O)c3ccccn3)(CC1)CC2
InChIInChI=1S/C18H26N2O4S/c1-16(2,3)24-15(21)20-17-7-10-18(11-8-17,12-9-17)25(22,23)14-6-4-5-13-19-14/h4-6,13H,7-12H2,1-3H3,(H,20,21)
InChIKeyNGTKLYZOJPXELL-UHFFFAOYSA-N
MW366.48 g/mol
LogP3.23
Rot. Bonds3

About tert-butyl N-(4-pyridin-2-ylsulfonyl-1-bicyclo[2.2.2]octanyl)carbamate

tert-butyl N-(4-pyridin-2-ylsulfonyl-1-bicyclo[2.2.2]octanyl)carbamate (PubChem CID 178146206) has the molecular formula C18H26N2O4S and a molecular weight of 366.48 g/mol. Its IUPAC name is tert-butyl N-(4-pyridin-2-ylsulfonyl-1-bicyclo[2.2.2]octanyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-pyridin-2-ylsulfonyl-1-bicyclo[2.2.2]octanyl)carbamate
PubChem CID178146206
Molecular FormulaC18H26N2O4S
Molecular Weight366.48 g/mol
Exact Mass366.16
IUPAC Nametert-butyl N-(4-pyridin-2-ylsulfonyl-1-bicyclo[2.2.2]octanyl)carbamate
SMILESCC(C)(C)OC(=O)NC12CCC(S(=O)(=O)c3ccccn3)(CC1)CC2
InChIInChI=1S/C18H26N2O4S/c1-16(2,3)24-15(21)20-17-7-10-18(11-8-17,12-9-17)25(22,23)14-6-4-5-13-19-14/h4-6,13H,7-12H2,1-3H3,(H,20,21)
InChIKeyNGTKLYZOJPXELL-UHFFFAOYSA-N
XLogP3.23
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-pyridin-2-ylsulfonyl-1-bicyclo[2.2.2]octanyl)carbamate?
The IUPAC name of tert-butyl N-(4-pyridin-2-ylsulfonyl-1-bicyclo[2.2.2]octanyl)carbamate (CID 178146206) is tert-butyl N-(4-pyridin-2-ylsulfonyl-1-bicyclo[2.2.2]octanyl)carbamate.
What is the SMILES notation for tert-butyl N-(4-pyridin-2-ylsulfonyl-1-bicyclo[2.2.2]octanyl)carbamate?
The canonical SMILES for tert-butyl N-(4-pyridin-2-ylsulfonyl-1-bicyclo[2.2.2]octanyl)carbamate is CC(C)(C)OC(=O)NC12CCC(S(=O)(=O)c3ccccn3)(CC1)CC2.
What is the InChIKey of tert-butyl N-(4-pyridin-2-ylsulfonyl-1-bicyclo[2.2.2]octanyl)carbamate?
The InChIKey is NGTKLYZOJPXELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4S/c1-16(2,3)24-15(21)20-17-7-10-18(11-8-17,12-9-17)25(22,23)14-6-4-5-13-19-14/h4-6,13H,7-12H2,1-3H3,(H,20,21).
What are the key properties of tert-butyl N-(4-pyridin-2-ylsulfonyl-1-bicyclo[2.2.2]octanyl)carbamate?
tert-butyl N-(4-pyridin-2-ylsulfonyl-1-bicyclo[2.2.2]octanyl)carbamate has a molecular weight of 366.48 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-pyridin-2-ylsulfonyl-1-bicyclo[2.2.2]octanyl)carbamate is sourced from PubChem (CID 178146206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).