N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoline-8-sulfonamide

C24H25N3O4S — CID 45144929

IUPACN-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoline-8-sulfonamide
SMILESO=S(=O)(NC1CC2CCC(C1)N2Cc1ccc2c(c1)OCO2)c1cccc2cccnc12
InChIInChI=1S/C24H25N3O4S/c28-32(29,23-5-1-3-17-4-2-10-25-24(17)23)26-18-12-19-7-8-20(13-18)27(19)14-16-6-9-21-22(11-16)31-15-30-21/h1-6,9-11,18-20,26H,7-8,12-15H2
InChIKeyWPTMHPSYJAAMFO-UHFFFAOYSA-N
MW451.55 g/mol
LogP3.44
Rot. Bonds5

About N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoline-8-sulfonamide

N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoline-8-sulfonamide (PubChem CID 45144929) has the molecular formula C24H25N3O4S and a molecular weight of 451.55 g/mol. Its IUPAC name is N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoline-8-sulfonamide
PubChem CID45144929
Molecular FormulaC24H25N3O4S
Molecular Weight451.55 g/mol
Exact Mass451.16
IUPAC NameN-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoline-8-sulfonamide
SMILESO=S(=O)(NC1CC2CCC(C1)N2Cc1ccc2c(c1)OCO2)c1cccc2cccnc12
InChIInChI=1S/C24H25N3O4S/c28-32(29,23-5-1-3-17-4-2-10-25-24(17)23)26-18-12-19-7-8-20(13-18)27(19)14-16-6-9-21-22(11-16)31-15-30-21/h1-6,9-11,18-20,26H,7-8,12-15H2
InChIKeyWPTMHPSYJAAMFO-UHFFFAOYSA-N
XLogP3.44
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]naphthalene-2-sulfonamide
CID 45144928
N-(1,3-benzodioxol-5-ylmethyl)quinoline-8-sulfonamide
CID 2056026
N-[8-[(2,5-dimethoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]quinoline-8-sulfonamide
CID 45144889
N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-phenylacetamide
CID 45144945
N-cycloheptylquinoline-8-sulfonamide
CID 3244108
N-(1-methylpiperidin-4-yl)quinoline-8-sulfonamide
CID 22772541
N-[4-(2-methylbutan-2-yl)cyclohexyl]quinoline-8-sulfonamide
CID 22772493
N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,4,5,6-pentafluorobenzamide
CID 45144948
N-[3-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]quinoline-8-sulfonamide
CID 73139069
N-(1,3-benzodioxol-5-ylmethyl)-2-quinolin-8-ylacetamide
CID 51306954
N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,4,6-trichlorobenzamide
CID 46090123
N-(1-cyanopyrrolidin-3-yl)quinoline-8-sulfonamide
CID 91421233

Frequently Asked Questions

What is the IUPAC name of N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoline-8-sulfonamide?
The IUPAC name of N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoline-8-sulfonamide (CID 45144929) is N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoline-8-sulfonamide?
The canonical SMILES for N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoline-8-sulfonamide is O=S(=O)(NC1CC2CCC(C1)N2Cc1ccc2c(c1)OCO2)c1cccc2cccnc12.
What is the InChIKey of N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoline-8-sulfonamide?
The InChIKey is WPTMHPSYJAAMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4S/c28-32(29,23-5-1-3-17-4-2-10-25-24(17)23)26-18-12-19-7-8-20(13-18)27(19)14-16-6-9-21-22(11-16)31-15-30-21/h1-6,9-11,18-20,26H,7-8,12-15H2.
What are the key properties of N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoline-8-sulfonamide?
N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoline-8-sulfonamide has a molecular weight of 451.55 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoline-8-sulfonamide is sourced from PubChem (CID 45144929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).