N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]naphthalene-2-sulfonamide

C25H26N2O4S — CID 45144928

IUPACN-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]naphthalene-2-sulfonamide
SMILESO=S(=O)(NC1CC2CCC(C1)N2Cc1ccc2c(c1)OCO2)c1ccc2ccccc2c1
InChIInChI=1S/C25H26N2O4S/c28-32(29,23-9-6-18-3-1-2-4-19(18)12-23)26-20-13-21-7-8-22(14-20)27(21)15-17-5-10-24-25(11-17)31-16-30-24/h1-6,9-12,20-22,26H,7-8,13-16H2
InChIKeyZZCSFNZUCABPLI-UHFFFAOYSA-N
MW450.56 g/mol
LogP4.04
Rot. Bonds5

About N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]naphthalene-2-sulfonamide

N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]naphthalene-2-sulfonamide (PubChem CID 45144928) has the molecular formula C25H26N2O4S and a molecular weight of 450.56 g/mol. Its IUPAC name is N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]naphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]naphthalene-2-sulfonamide
PubChem CID45144928
Molecular FormulaC25H26N2O4S
Molecular Weight450.56 g/mol
Exact Mass450.16
IUPAC NameN-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]naphthalene-2-sulfonamide
SMILESO=S(=O)(NC1CC2CCC(C1)N2Cc1ccc2c(c1)OCO2)c1ccc2ccccc2c1
InChIInChI=1S/C25H26N2O4S/c28-32(29,23-9-6-18-3-1-2-4-19(18)12-23)26-20-13-21-7-8-22(14-20)27(21)15-17-5-10-24-25(11-17)31-16-30-24/h1-6,9-12,20-22,26H,7-8,13-16H2
InChIKeyZZCSFNZUCABPLI-UHFFFAOYSA-N
XLogP4.04
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoline-8-sulfonamide
CID 45144929
N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-phenylacetamide
CID 45144945
N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,4,5,6-pentafluorobenzamide
CID 45144948
N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,4,6-trichlorobenzamide
CID 46090123
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(naphthalen-2-ylsulfonylamino)phenyl]acetamide
CID 18774828
N-(3,4-dihydro-2H-chromen-3-yl)-1,3-benzodioxole-5-sulfonamide
CID 110751552
N-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]naphthalene-2-sulfonamide
CID 40912417
N-[(3S)-pyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 10660094
N-piperidin-4-yl-1,3-benzodioxole-5-sulfonamide
CID 28811020
4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]-N-cyclopentylbenzenesulfonamide
CID 45375240
N-naphthalen-2-yl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 846619
4-(N-[(1R,5S)-8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]anilino)-N,N-diethylbenzamide
CID 101062548

Frequently Asked Questions

What is the IUPAC name of N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]naphthalene-2-sulfonamide?
The IUPAC name of N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]naphthalene-2-sulfonamide (CID 45144928) is N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]naphthalene-2-sulfonamide.
What is the SMILES notation for N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]naphthalene-2-sulfonamide?
The canonical SMILES for N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]naphthalene-2-sulfonamide is O=S(=O)(NC1CC2CCC(C1)N2Cc1ccc2c(c1)OCO2)c1ccc2ccccc2c1.
What is the InChIKey of N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]naphthalene-2-sulfonamide?
The InChIKey is ZZCSFNZUCABPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4S/c28-32(29,23-9-6-18-3-1-2-4-19(18)12-23)26-20-13-21-7-8-22(14-20)27(21)15-17-5-10-24-25(11-17)31-16-30-24/h1-6,9-12,20-22,26H,7-8,13-16H2.
What are the key properties of N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]naphthalene-2-sulfonamide?
N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]naphthalene-2-sulfonamide has a molecular weight of 450.56 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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]naphthalene-2-sulfonamide is sourced from PubChem (CID 45144928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).