6-[[(1R,5S,6R)-6-(aminomethyl)-3-azabicyclo[3.2.0]heptan-3-yl]sulfonyl]-2,3-dihydroinden-1-one

C16H20N2O3S — CID 166290380

IUPAC6-[[(1R,5S,6R)-6-(aminomethyl)-3-azabicyclo[3.2.0]heptan-3-yl]sulfonyl]-2,3-dihydroinden-1-one
SMILESNC[C@@H]1C[C@H]2CN(S(=O)(=O)c3ccc4c(c3)C(=O)CC4)C[C@@H]12
InChIInChI=1S/C16H20N2O3S/c17-7-11-5-12-8-18(9-15(11)12)22(20,21)13-3-1-10-2-4-16(19)14(10)6-13/h1,3,6,11-12,15H,2,4-5,7-9,17H2/t11-,12-,15-/m0/s1
InChIKeyPMELEEZZRNLFLP-HUBLWGQQSA-N
MW320.41 g/mol
LogP1.03
Rot. Bonds3

About 6-[[(1R,5S,6R)-6-(aminomethyl)-3-azabicyclo[3.2.0]heptan-3-yl]sulfonyl]-2,3-dihydroinden-1-one

6-[[(1R,5S,6R)-6-(aminomethyl)-3-azabicyclo[3.2.0]heptan-3-yl]sulfonyl]-2,3-dihydroinden-1-one (PubChem CID 166290380) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 6-[[(1R,5S,6R)-6-(aminomethyl)-3-azabicyclo[3.2.0]heptan-3-yl]sulfonyl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name6-[[(1R,5S,6R)-6-(aminomethyl)-3-azabicyclo[3.2.0]heptan-3-yl]sulfonyl]-2,3-dihydroinden-1-one
PubChem CID166290380
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name6-[[(1R,5S,6R)-6-(aminomethyl)-3-azabicyclo[3.2.0]heptan-3-yl]sulfonyl]-2,3-dihydroinden-1-one
SMILESNC[C@@H]1C[C@H]2CN(S(=O)(=O)c3ccc4c(c3)C(=O)CC4)C[C@@H]12
InChIInChI=1S/C16H20N2O3S/c17-7-11-5-12-8-18(9-15(11)12)22(20,21)13-3-1-10-2-4-16(19)14(10)6-13/h1,3,6,11-12,15H,2,4-5,7-9,17H2/t11-,12-,15-/m0/s1
InChIKeyPMELEEZZRNLFLP-HUBLWGQQSA-N
XLogP1.03
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1R,5S,6R)-6-(aminomethyl)-3-azabicyclo[3.2.0]heptan-3-yl]sulfonyl]-2,3-dihydroinden-1-one?
The IUPAC name of 6-[[(1R,5S,6R)-6-(aminomethyl)-3-azabicyclo[3.2.0]heptan-3-yl]sulfonyl]-2,3-dihydroinden-1-one (CID 166290380) is 6-[[(1R,5S,6R)-6-(aminomethyl)-3-azabicyclo[3.2.0]heptan-3-yl]sulfonyl]-2,3-dihydroinden-1-one.
What is the SMILES notation for 6-[[(1R,5S,6R)-6-(aminomethyl)-3-azabicyclo[3.2.0]heptan-3-yl]sulfonyl]-2,3-dihydroinden-1-one?
The canonical SMILES for 6-[[(1R,5S,6R)-6-(aminomethyl)-3-azabicyclo[3.2.0]heptan-3-yl]sulfonyl]-2,3-dihydroinden-1-one is NC[C@@H]1C[C@H]2CN(S(=O)(=O)c3ccc4c(c3)C(=O)CC4)C[C@@H]12.
What is the InChIKey of 6-[[(1R,5S,6R)-6-(aminomethyl)-3-azabicyclo[3.2.0]heptan-3-yl]sulfonyl]-2,3-dihydroinden-1-one?
The InChIKey is PMELEEZZRNLFLP-HUBLWGQQSA-N. The full InChI is InChI=1S/C16H20N2O3S/c17-7-11-5-12-8-18(9-15(11)12)22(20,21)13-3-1-10-2-4-16(19)14(10)6-13/h1,3,6,11-12,15H,2,4-5,7-9,17H2/t11-,12-,15-/m0/s1.
What are the key properties of 6-[[(1R,5S,6R)-6-(aminomethyl)-3-azabicyclo[3.2.0]heptan-3-yl]sulfonyl]-2,3-dihydroinden-1-one?
6-[[(1R,5S,6R)-6-(aminomethyl)-3-azabicyclo[3.2.0]heptan-3-yl]sulfonyl]-2,3-dihydroinden-1-one has a molecular weight of 320.41 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R,5S,6R)-6-(aminomethyl)-3-azabicyclo[3.2.0]heptan-3-yl]sulfonyl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 166290380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).