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

C10H20N2O2S — CID 67587075

IUPAC(1S,4S)-2-ethyl-5-propan-2-ylsulfonyl-2,5-diazabicyclo[2.2.1]heptane
SMILESCCN1C[C@@H]2C[C@H]1CN2S(=O)(=O)C(C)C
InChIInChI=1S/C10H20N2O2S/c1-4-11-6-10-5-9(11)7-12(10)15(13,14)8(2)3/h8-10H,4-7H2,1-3H3/t9-,10-/m0/s1
InChIKeyRYPIZBUGQQYZAV-UWVGGRQHSA-N
MW232.35 g/mol
LogP0.50
Rot. Bonds3

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

(1S,4S)-2-ethyl-5-propan-2-ylsulfonyl-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 67587075) has the molecular formula C10H20N2O2S and a molecular weight of 232.35 g/mol. Its IUPAC name is (1S,4S)-2-ethyl-5-propan-2-ylsulfonyl-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-2-ethyl-5-propan-2-ylsulfonyl-2,5-diazabicyclo[2.2.1]heptane
PubChem CID67587075
Molecular FormulaC10H20N2O2S
Molecular Weight232.35 g/mol
Exact Mass232.12
IUPAC Name(1S,4S)-2-ethyl-5-propan-2-ylsulfonyl-2,5-diazabicyclo[2.2.1]heptane
SMILESCCN1C[C@@H]2C[C@H]1CN2S(=O)(=O)C(C)C
InChIInChI=1S/C10H20N2O2S/c1-4-11-6-10-5-9(11)7-12(10)15(13,14)8(2)3/h8-10H,4-7H2,1-3H3/t9-,10-/m0/s1
InChIKeyRYPIZBUGQQYZAV-UWVGGRQHSA-N
XLogP0.50
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-ethyl-5-propan-2-ylsulfonyl-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-2-ethyl-5-propan-2-ylsulfonyl-2,5-diazabicyclo[2.2.1]heptane (CID 67587075) is (1S,4S)-2-ethyl-5-propan-2-ylsulfonyl-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-2-ethyl-5-propan-2-ylsulfonyl-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-2-ethyl-5-propan-2-ylsulfonyl-2,5-diazabicyclo[2.2.1]heptane is CCN1C[C@@H]2C[C@H]1CN2S(=O)(=O)C(C)C.
What is the InChIKey of (1S,4S)-2-ethyl-5-propan-2-ylsulfonyl-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is RYPIZBUGQQYZAV-UWVGGRQHSA-N. The full InChI is InChI=1S/C10H20N2O2S/c1-4-11-6-10-5-9(11)7-12(10)15(13,14)8(2)3/h8-10H,4-7H2,1-3H3/t9-,10-/m0/s1.
What are the key properties of (1S,4S)-2-ethyl-5-propan-2-ylsulfonyl-2,5-diazabicyclo[2.2.1]heptane?
(1S,4S)-2-ethyl-5-propan-2-ylsulfonyl-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 232.35 g/mol, XLogP of 0.50, 3 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-propan-2-ylsulfonyl-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 67587075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).