3-[8-methoxy-3-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-methylbenzenesulfonamide

C25H30N2O3S2 — CID 11397267

IUPAC3-[8-methoxy-3-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(C2(OC)C3CCC2CN(Cc2sc4ccccc4c2C)C3)c1
InChIInChI=1S/C25H30N2O3S2/c1-17-22-9-4-5-10-23(22)31-24(17)16-27-14-19-11-12-20(15-27)25(19,30-3)18-7-6-8-21(13-18)32(28,29)26-2/h4-10,13,19-20,26H,11-12,14-16H2,1-3H3
InChIKeyHVJNZOBWIIRUNS-UHFFFAOYSA-N
MW470.66 g/mol
LogP4.50
Rot. Bonds6

About 3-[8-methoxy-3-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-methylbenzenesulfonamide

3-[8-methoxy-3-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-methylbenzenesulfonamide (PubChem CID 11397267) has the molecular formula C25H30N2O3S2 and a molecular weight of 470.66 g/mol. Its IUPAC name is 3-[8-methoxy-3-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[8-methoxy-3-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-methylbenzenesulfonamide
PubChem CID11397267
Molecular FormulaC25H30N2O3S2
Molecular Weight470.66 g/mol
Exact Mass470.17
IUPAC Name3-[8-methoxy-3-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(C2(OC)C3CCC2CN(Cc2sc4ccccc4c2C)C3)c1
InChIInChI=1S/C25H30N2O3S2/c1-17-22-9-4-5-10-23(22)31-24(17)16-27-14-19-11-12-20(15-27)25(19,30-3)18-7-6-8-21(13-18)32(28,29)26-2/h4-10,13,19-20,26H,11-12,14-16H2,1-3H3
InChIKeyHVJNZOBWIIRUNS-UHFFFAOYSA-N
XLogP4.50
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.66
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[8-methoxy-3-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-methylbenzenesulfonamide?
The IUPAC name of 3-[8-methoxy-3-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-methylbenzenesulfonamide (CID 11397267) is 3-[8-methoxy-3-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[8-methoxy-3-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[8-methoxy-3-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cccc(C2(OC)C3CCC2CN(Cc2sc4ccccc4c2C)C3)c1.
What is the InChIKey of 3-[8-methoxy-3-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-methylbenzenesulfonamide?
The InChIKey is HVJNZOBWIIRUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3S2/c1-17-22-9-4-5-10-23(22)31-24(17)16-27-14-19-11-12-20(15-27)25(19,30-3)18-7-6-8-21(13-18)32(28,29)26-2/h4-10,13,19-20,26H,11-12,14-16H2,1-3H3.
What are the key properties of 3-[8-methoxy-3-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-methylbenzenesulfonamide?
3-[8-methoxy-3-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-methylbenzenesulfonamide has a molecular weight of 470.66 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-methoxy-3-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 11397267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).