(1S,5R)-3-[(4-fluorophenyl)methyl]-6-propan-2-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonane

C17H25FN2O2S — CID 72933098

IUPAC(1S,5R)-3-[(4-fluorophenyl)methyl]-6-propan-2-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonane
SMILESCC(C)S(=O)(=O)N1C[C@H]2CC[C@@H]1CN(Cc1ccc(F)cc1)C2
InChIInChI=1S/C17H25FN2O2S/c1-13(2)23(21,22)20-11-15-5-8-17(20)12-19(10-15)9-14-3-6-16(18)7-4-14/h3-4,6-7,13,15,17H,5,8-12H2,1-2H3/t15-,17+/m0/s1
InChIKeyLNDDGNYMWGHEFF-DOTOQJQBSA-N
MW340.46 g/mol
LogP2.46
Rot. Bonds4

About (1S,5R)-3-[(4-fluorophenyl)methyl]-6-propan-2-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonane

(1S,5R)-3-[(4-fluorophenyl)methyl]-6-propan-2-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 72933098) has the molecular formula C17H25FN2O2S and a molecular weight of 340.46 g/mol. Its IUPAC name is (1S,5R)-3-[(4-fluorophenyl)methyl]-6-propan-2-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1S,5R)-3-[(4-fluorophenyl)methyl]-6-propan-2-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonane
PubChem CID72933098
Molecular FormulaC17H25FN2O2S
Molecular Weight340.46 g/mol
Exact Mass340.16
IUPAC Name(1S,5R)-3-[(4-fluorophenyl)methyl]-6-propan-2-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonane
SMILESCC(C)S(=O)(=O)N1C[C@H]2CC[C@@H]1CN(Cc1ccc(F)cc1)C2
InChIInChI=1S/C17H25FN2O2S/c1-13(2)23(21,22)20-11-15-5-8-17(20)12-19(10-15)9-14-3-6-16(18)7-4-14/h3-4,6-7,13,15,17H,5,8-12H2,1-2H3/t15-,17+/m0/s1
InChIKeyLNDDGNYMWGHEFF-DOTOQJQBSA-N
XLogP2.46
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,5R)-3-[(4-fluorophenyl)methyl]-6-propan-2-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[(4-fluorophenyl)methyl]-6-propan-2-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1S,5R)-3-[(4-fluorophenyl)methyl]-6-propan-2-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonane (CID 72933098) is (1S,5R)-3-[(4-fluorophenyl)methyl]-6-propan-2-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1S,5R)-3-[(4-fluorophenyl)methyl]-6-propan-2-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1S,5R)-3-[(4-fluorophenyl)methyl]-6-propan-2-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonane is CC(C)S(=O)(=O)N1C[C@H]2CC[C@@H]1CN(Cc1ccc(F)cc1)C2.
What is the InChIKey of (1S,5R)-3-[(4-fluorophenyl)methyl]-6-propan-2-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is LNDDGNYMWGHEFF-DOTOQJQBSA-N. The full InChI is InChI=1S/C17H25FN2O2S/c1-13(2)23(21,22)20-11-15-5-8-17(20)12-19(10-15)9-14-3-6-16(18)7-4-14/h3-4,6-7,13,15,17H,5,8-12H2,1-2H3/t15-,17+/m0/s1.
What are the key properties of (1S,5R)-3-[(4-fluorophenyl)methyl]-6-propan-2-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonane?
(1S,5R)-3-[(4-fluorophenyl)methyl]-6-propan-2-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 340.46 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[(4-fluorophenyl)methyl]-6-propan-2-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 72933098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).