N-[8-[(2,5-dimethoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]quinoline-8-sulfonamide

C25H29N3O4S — CID 45144889

IUPACN-[8-[(2,5-dimethoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]quinoline-8-sulfonamide
SMILESCOc1ccc(OC)c(CN2C3CCC2CC(NS(=O)(=O)c2cccc4cccnc24)C3)c1
InChIInChI=1S/C25H29N3O4S/c1-31-22-10-11-23(32-2)18(13-22)16-28-20-8-9-21(28)15-19(14-20)27-33(29,30)24-7-3-5-17-6-4-12-26-25(17)24/h3-7,10-13,19-21,27H,8-9,14-16H2,1-2H3
InChIKeyLSSWFOALOBHMOU-UHFFFAOYSA-N
MW467.59 g/mol
LogP3.73
Rot. Bonds7

About N-[8-[(2,5-dimethoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]quinoline-8-sulfonamide

N-[8-[(2,5-dimethoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]quinoline-8-sulfonamide (PubChem CID 45144889) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is N-[8-[(2,5-dimethoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[8-[(2,5-dimethoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]quinoline-8-sulfonamide
PubChem CID45144889
Molecular FormulaC25H29N3O4S
Molecular Weight467.59 g/mol
Exact Mass467.19
IUPAC NameN-[8-[(2,5-dimethoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]quinoline-8-sulfonamide
SMILESCOc1ccc(OC)c(CN2C3CCC2CC(NS(=O)(=O)c2cccc4cccnc24)C3)c1
InChIInChI=1S/C25H29N3O4S/c1-31-22-10-11-23(32-2)18(13-22)16-28-20-8-9-21(28)15-19(14-20)27-33(29,30)24-7-3-5-17-6-4-12-26-25(17)24/h3-7,10-13,19-21,27H,8-9,14-16H2,1-2H3
InChIKeyLSSWFOALOBHMOU-UHFFFAOYSA-N
XLogP3.73
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[8-[(2,5-dimethoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]quinoline-8-sulfonamide?
The IUPAC name of N-[8-[(2,5-dimethoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]quinoline-8-sulfonamide (CID 45144889) is N-[8-[(2,5-dimethoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[8-[(2,5-dimethoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]quinoline-8-sulfonamide?
The canonical SMILES for N-[8-[(2,5-dimethoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]quinoline-8-sulfonamide is COc1ccc(OC)c(CN2C3CCC2CC(NS(=O)(=O)c2cccc4cccnc24)C3)c1.
What is the InChIKey of N-[8-[(2,5-dimethoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]quinoline-8-sulfonamide?
The InChIKey is LSSWFOALOBHMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4S/c1-31-22-10-11-23(32-2)18(13-22)16-28-20-8-9-21(28)15-19(14-20)27-33(29,30)24-7-3-5-17-6-4-12-26-25(17)24/h3-7,10-13,19-21,27H,8-9,14-16H2,1-2H3.
What are the key properties of N-[8-[(2,5-dimethoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]quinoline-8-sulfonamide?
N-[8-[(2,5-dimethoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]quinoline-8-sulfonamide has a molecular weight of 467.59 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[(2,5-dimethoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]quinoline-8-sulfonamide is sourced from PubChem (CID 45144889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).