(1S,4S)-2-ethyl-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane

C8H16N2O2S — CID 67587023

IUPAC(1S,4S)-2-ethyl-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane
SMILESCCN1C[C@@H]2C[C@H]1CN2S(C)(=O)=O
InChIInChI=1S/C8H16N2O2S/c1-3-9-5-8-4-7(9)6-10(8)13(2,11)12/h7-8H,3-6H2,1-2H3/t7-,8-/m0/s1
InChIKeyCGLDKBGFWOGVLG-YUMQZZPRSA-N
MW204.29 g/mol
LogP-0.28
Rot. Bonds2

About (1S,4S)-2-ethyl-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane

(1S,4S)-2-ethyl-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 67587023) has the molecular formula C8H16N2O2S and a molecular weight of 204.29 g/mol. Its IUPAC name is (1S,4S)-2-ethyl-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-2-ethyl-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane
PubChem CID67587023
Molecular FormulaC8H16N2O2S
Molecular Weight204.29 g/mol
Exact Mass204.09
IUPAC Name(1S,4S)-2-ethyl-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane
SMILESCCN1C[C@@H]2C[C@H]1CN2S(C)(=O)=O
InChIInChI=1S/C8H16N2O2S/c1-3-9-5-8-4-7(9)6-10(8)13(2,11)12/h7-8H,3-6H2,1-2H3/t7-,8-/m0/s1
InChIKeyCGLDKBGFWOGVLG-YUMQZZPRSA-N
XLogP-0.28
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 5-0.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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2-Cyclopentyl-4-(4-methylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide
CID 51360708
N-[2-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]ethyl]methanesulfonamide
CID 75431194
2-Ethyl-5-(2,2,2-trifluoroethylsulfonyl)-2,5-diazabicyclo[2.2.1]heptane
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(1S,4S)-2-methyl-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane
CID 15042107
2-(Methylsulfonyl)octahydropyrrolo[1,2-a]pyrazine
CID 22202527
2-Methyl-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane
CID 22403962
(1S)-2-methyl-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane
CID 45115786
N-methyl-N-(1-methylpiperidin-3-yl)methanesulfonamide
CID 54215494
(1R,4R)-2-methyl-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane
CID 54365833
(1R,4R)-2-tert-butyl-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane
CID 57911331
(1R,4R)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptane-2-sulfonamide
CID 57911379

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-ethyl-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-2-ethyl-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane (CID 67587023) is (1S,4S)-2-ethyl-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-2-ethyl-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-2-ethyl-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane is CCN1C[C@@H]2C[C@H]1CN2S(C)(=O)=O.
What is the InChIKey of (1S,4S)-2-ethyl-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is CGLDKBGFWOGVLG-YUMQZZPRSA-N. The full InChI is InChI=1S/C8H16N2O2S/c1-3-9-5-8-4-7(9)6-10(8)13(2,11)12/h7-8H,3-6H2,1-2H3/t7-,8-/m0/s1.
What are the key properties of (1S,4S)-2-ethyl-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane?
(1S,4S)-2-ethyl-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 204.29 g/mol, XLogP of -0.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-ethyl-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 67587023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).