3-[3-[(4-chloro-2-fluorophenyl)methyl]-8-methoxy-3-azabicyclo[3.2.1]octan-8-yl]-N-methylbenzenesulfonamide

C22H26ClFN2O3S — CID 11339958

IUPAC3-[3-[(4-chloro-2-fluorophenyl)methyl]-8-methoxy-3-azabicyclo[3.2.1]octan-8-yl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(C2(OC)C3CCC2CN(Cc2ccc(Cl)cc2F)C3)c1
InChIInChI=1S/C22H26ClFN2O3S/c1-25-30(27,28)20-5-3-4-16(10-20)22(29-2)17-7-8-18(22)14-26(13-17)12-15-6-9-19(23)11-21(15)24/h3-6,9-11,17-18,25H,7-8,12-14H2,1-2H3
InChIKeyUSMUPNULHMWONZ-UHFFFAOYSA-N
MW452.98 g/mol
LogP3.77
Rot. Bonds6

About 3-[3-[(4-chloro-2-fluorophenyl)methyl]-8-methoxy-3-azabicyclo[3.2.1]octan-8-yl]-N-methylbenzenesulfonamide

3-[3-[(4-chloro-2-fluorophenyl)methyl]-8-methoxy-3-azabicyclo[3.2.1]octan-8-yl]-N-methylbenzenesulfonamide (PubChem CID 11339958) has the molecular formula C22H26ClFN2O3S and a molecular weight of 452.98 g/mol. Its IUPAC name is 3-[3-[(4-chloro-2-fluorophenyl)methyl]-8-methoxy-3-azabicyclo[3.2.1]octan-8-yl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[3-[(4-chloro-2-fluorophenyl)methyl]-8-methoxy-3-azabicyclo[3.2.1]octan-8-yl]-N-methylbenzenesulfonamide
PubChem CID11339958
Molecular FormulaC22H26ClFN2O3S
Molecular Weight452.98 g/mol
Exact Mass452.13
IUPAC Name3-[3-[(4-chloro-2-fluorophenyl)methyl]-8-methoxy-3-azabicyclo[3.2.1]octan-8-yl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(C2(OC)C3CCC2CN(Cc2ccc(Cl)cc2F)C3)c1
InChIInChI=1S/C22H26ClFN2O3S/c1-25-30(27,28)20-5-3-4-16(10-20)22(29-2)17-7-8-18(22)14-26(13-17)12-15-6-9-19(23)11-21(15)24/h3-6,9-11,17-18,25H,7-8,12-14H2,1-2H3
InChIKeyUSMUPNULHMWONZ-UHFFFAOYSA-N
XLogP3.77
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.98
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-chloro-2-fluorophenyl)methyl]-8-methoxy-3-azabicyclo[3.2.1]octan-8-yl]-N-methylbenzenesulfonamide?
The IUPAC name of 3-[3-[(4-chloro-2-fluorophenyl)methyl]-8-methoxy-3-azabicyclo[3.2.1]octan-8-yl]-N-methylbenzenesulfonamide (CID 11339958) is 3-[3-[(4-chloro-2-fluorophenyl)methyl]-8-methoxy-3-azabicyclo[3.2.1]octan-8-yl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[3-[(4-chloro-2-fluorophenyl)methyl]-8-methoxy-3-azabicyclo[3.2.1]octan-8-yl]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[3-[(4-chloro-2-fluorophenyl)methyl]-8-methoxy-3-azabicyclo[3.2.1]octan-8-yl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cccc(C2(OC)C3CCC2CN(Cc2ccc(Cl)cc2F)C3)c1.
What is the InChIKey of 3-[3-[(4-chloro-2-fluorophenyl)methyl]-8-methoxy-3-azabicyclo[3.2.1]octan-8-yl]-N-methylbenzenesulfonamide?
The InChIKey is USMUPNULHMWONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClFN2O3S/c1-25-30(27,28)20-5-3-4-16(10-20)22(29-2)17-7-8-18(22)14-26(13-17)12-15-6-9-19(23)11-21(15)24/h3-6,9-11,17-18,25H,7-8,12-14H2,1-2H3.
What are the key properties of 3-[3-[(4-chloro-2-fluorophenyl)methyl]-8-methoxy-3-azabicyclo[3.2.1]octan-8-yl]-N-methylbenzenesulfonamide?
3-[3-[(4-chloro-2-fluorophenyl)methyl]-8-methoxy-3-azabicyclo[3.2.1]octan-8-yl]-N-methylbenzenesulfonamide has a molecular weight of 452.98 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-chloro-2-fluorophenyl)methyl]-8-methoxy-3-azabicyclo[3.2.1]octan-8-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 11339958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).