5-pyrrolidin-1-ylsulfonyl-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide

C9H16N2O4S2 — CID 122245318

IUPAC5-pyrrolidin-1-ylsulfonyl-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide
SMILESO=S1(=O)CC2CC1CN2S(=O)(=O)N1CCCC1
InChIInChI=1S/C9H16N2O4S2/c12-16(13)7-8-5-9(16)6-11(8)17(14,15)10-3-1-2-4-10/h8-9H,1-7H2
InChIKeyUZMSHBBHLCUENO-UHFFFAOYSA-N
MW280.37 g/mol
LogP-0.80
Rot. Bonds2

About 5-pyrrolidin-1-ylsulfonyl-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide

5-pyrrolidin-1-ylsulfonyl-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide (PubChem CID 122245318) has the molecular formula C9H16N2O4S2 and a molecular weight of 280.37 g/mol. Its IUPAC name is 5-pyrrolidin-1-ylsulfonyl-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide.

Molecular Properties

Compound Name5-pyrrolidin-1-ylsulfonyl-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide
PubChem CID122245318
Molecular FormulaC9H16N2O4S2
Molecular Weight280.37 g/mol
Exact Mass280.06
IUPAC Name5-pyrrolidin-1-ylsulfonyl-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide
SMILESO=S1(=O)CC2CC1CN2S(=O)(=O)N1CCCC1
InChIInChI=1S/C9H16N2O4S2/c12-16(13)7-8-5-9(16)6-11(8)17(14,15)10-3-1-2-4-10/h8-9H,1-7H2
InChIKeyUZMSHBBHLCUENO-UHFFFAOYSA-N
XLogP-0.80
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 5-0.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-pyrrolidin-1-ylsulfonyl-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide?
The IUPAC name of 5-pyrrolidin-1-ylsulfonyl-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide (CID 122245318) is 5-pyrrolidin-1-ylsulfonyl-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide.
What is the SMILES notation for 5-pyrrolidin-1-ylsulfonyl-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide?
The canonical SMILES for 5-pyrrolidin-1-ylsulfonyl-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide is O=S1(=O)CC2CC1CN2S(=O)(=O)N1CCCC1.
What is the InChIKey of 5-pyrrolidin-1-ylsulfonyl-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide?
The InChIKey is UZMSHBBHLCUENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O4S2/c12-16(13)7-8-5-9(16)6-11(8)17(14,15)10-3-1-2-4-10/h8-9H,1-7H2.
What are the key properties of 5-pyrrolidin-1-ylsulfonyl-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide?
5-pyrrolidin-1-ylsulfonyl-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide has a molecular weight of 280.37 g/mol, XLogP of -0.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pyrrolidin-1-ylsulfonyl-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide is sourced from PubChem (CID 122245318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).