(1S,5R)-3-[(4-fluorophenyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-6-sulfonamide

C16H24FN3O2S — CID 72902100

IUPAC(1S,5R)-3-[(4-fluorophenyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-6-sulfonamide
SMILESCN(C)S(=O)(=O)N1C[C@H]2CC[C@@H]1CN(Cc1ccc(F)cc1)C2
InChIInChI=1S/C16H24FN3O2S/c1-18(2)23(21,22)20-11-14-5-8-16(20)12-19(10-14)9-13-3-6-15(17)7-4-13/h3-4,6-7,14,16H,5,8-12H2,1-2H3/t14-,16+/m0/s1
InChIKeyXLYKBEHCGPVMIM-GOEBONIOSA-N
MW341.45 g/mol
LogP1.53
Rot. Bonds4

About (1S,5R)-3-[(4-fluorophenyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-6-sulfonamide

(1S,5R)-3-[(4-fluorophenyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-6-sulfonamide (PubChem CID 72902100) has the molecular formula C16H24FN3O2S and a molecular weight of 341.45 g/mol. Its IUPAC name is (1S,5R)-3-[(4-fluorophenyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-6-sulfonamide.

Molecular Properties

Compound Name(1S,5R)-3-[(4-fluorophenyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-6-sulfonamide
PubChem CID72902100
Molecular FormulaC16H24FN3O2S
Molecular Weight341.45 g/mol
Exact Mass341.16
IUPAC Name(1S,5R)-3-[(4-fluorophenyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-6-sulfonamide
SMILESCN(C)S(=O)(=O)N1C[C@H]2CC[C@@H]1CN(Cc1ccc(F)cc1)C2
InChIInChI=1S/C16H24FN3O2S/c1-18(2)23(21,22)20-11-14-5-8-16(20)12-19(10-14)9-13-3-6-15(17)7-4-13/h3-4,6-7,14,16H,5,8-12H2,1-2H3/t14-,16+/m0/s1
InChIKeyXLYKBEHCGPVMIM-GOEBONIOSA-N
XLogP1.53
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,5R)-3-[(4-fluorophenyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-6-sulfonamide 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]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-6-sulfonamide?
The IUPAC name of (1S,5R)-3-[(4-fluorophenyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-6-sulfonamide (CID 72902100) is (1S,5R)-3-[(4-fluorophenyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-6-sulfonamide.
What is the SMILES notation for (1S,5R)-3-[(4-fluorophenyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-6-sulfonamide?
The canonical SMILES for (1S,5R)-3-[(4-fluorophenyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-6-sulfonamide is CN(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]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-6-sulfonamide?
The InChIKey is XLYKBEHCGPVMIM-GOEBONIOSA-N. The full InChI is InChI=1S/C16H24FN3O2S/c1-18(2)23(21,22)20-11-14-5-8-16(20)12-19(10-14)9-13-3-6-15(17)7-4-13/h3-4,6-7,14,16H,5,8-12H2,1-2H3/t14-,16+/m0/s1.
What are the key properties of (1S,5R)-3-[(4-fluorophenyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-6-sulfonamide?
(1S,5R)-3-[(4-fluorophenyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-6-sulfonamide has a molecular weight of 341.45 g/mol, XLogP of 1.53, 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]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-6-sulfonamide is sourced from PubChem (CID 72902100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).