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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Related Compounds

1-(2-hydroxyphenyl)-3-(5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)prop-2-en-1-one
CID 129317904
4-methylsulfonyl-1-pyridin-2-ylpyrazol-5-amine
CID 79020335
2-[1-(5-methylsulfonyl-2-pyridinyl)piperidin-4-yl]pyrimidine
CID 154787039
2-tert-butyl-5-(2-tert-butylpyrimidin-5-yl)-2,5-diazabicyclo[2.2.2]octane
CID 176841858
3-methyl-2-[(1R)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-pyrimidin-4-ylpyrimidin-4-one
CID 25253180
2,2-dimethyl-6-methylsulfonyl-4-pyridin-2-yl-3H-1,4-benzoxazine
CID 19934570
[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-[(1S,4S)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
CID 71009966
2-tert-butyl-5-ethylsulfonylpyridine
CID 146657361
6-tert-butyl-4-methyl-1-pyridin-2-ylpiperidine-3-carbonitrile
CID 142683789
(4-phenylimidazol-1-yl)-[(1S,4S)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
CID 118689730
3-tert-butyl-1-pyridin-2-ylpyrazole-5-sulfonyl chloride
CID 55071052
6-[(6-tert-butyl-3-pyridinyl)methyl]-3-sulfanyl-3,6-diazabicyclo[3.1.1]heptane
CID 134436250

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).