2-tert-butyl-5-methylsulfonylpyridine;2-tert-butyl-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptane

C24H36N4O2S — CID 162085738

IUPAC2-tert-butyl-5-methylsulfonylpyridine;2-tert-butyl-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptane
SMILESCC(C)(C)N1CC2CC1CN2c1ccccn1.CC(C)(C)c1ccc(S(C)(=O)=O)cn1
InChIInChI=1S/C14H21N3.C10H15NO2S/c1-14(2,3)17-10-11-8-12(17)9-16(11)13-6-4-5-7-15-13;1-10(2,3)9-6-5-8(7-11-9)14(4,12)13/h4-7,11-12H,8-10H2,1-3H3;5-7H,1-4H3
InChIKeyZCXWXLVSRFMEBX-UHFFFAOYSA-N
MW444.65 g/mol
LogP3.93
Rot. Bonds2

About 2-tert-butyl-5-methylsulfonylpyridine;2-tert-butyl-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptane

2-tert-butyl-5-methylsulfonylpyridine;2-tert-butyl-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 162085738) has the molecular formula C24H36N4O2S and a molecular weight of 444.65 g/mol. Its IUPAC name is 2-tert-butyl-5-methylsulfonylpyridine;2-tert-butyl-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-tert-butyl-5-methylsulfonylpyridine;2-tert-butyl-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptane
PubChem CID162085738
Molecular FormulaC24H36N4O2S
Molecular Weight444.65 g/mol
Exact Mass444.26
IUPAC Name2-tert-butyl-5-methylsulfonylpyridine;2-tert-butyl-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptane
SMILESCC(C)(C)N1CC2CC1CN2c1ccccn1.CC(C)(C)c1ccc(S(C)(=O)=O)cn1
InChIInChI=1S/C14H21N3.C10H15NO2S/c1-14(2,3)17-10-11-8-12(17)9-16(11)13-6-4-5-7-15-13;1-10(2,3)9-6-5-8(7-11-9)14(4,12)13/h4-7,11-12H,8-10H2,1-3H3;5-7H,1-4H3
InChIKeyZCXWXLVSRFMEBX-UHFFFAOYSA-N
XLogP3.93
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.65
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-methylsulfonylpyridine;2-tert-butyl-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of 2-tert-butyl-5-methylsulfonylpyridine;2-tert-butyl-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptane (CID 162085738) is 2-tert-butyl-5-methylsulfonylpyridine;2-tert-butyl-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-tert-butyl-5-methylsulfonylpyridine;2-tert-butyl-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for 2-tert-butyl-5-methylsulfonylpyridine;2-tert-butyl-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptane is CC(C)(C)N1CC2CC1CN2c1ccccn1.CC(C)(C)c1ccc(S(C)(=O)=O)cn1.
What is the InChIKey of 2-tert-butyl-5-methylsulfonylpyridine;2-tert-butyl-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is ZCXWXLVSRFMEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3.C10H15NO2S/c1-14(2,3)17-10-11-8-12(17)9-16(11)13-6-4-5-7-15-13;1-10(2,3)9-6-5-8(7-11-9)14(4,12)13/h4-7,11-12H,8-10H2,1-3H3;5-7H,1-4H3.
What are the key properties of 2-tert-butyl-5-methylsulfonylpyridine;2-tert-butyl-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptane?
2-tert-butyl-5-methylsulfonylpyridine;2-tert-butyl-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 444.65 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-methylsulfonylpyridine;2-tert-butyl-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 162085738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).