N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2,5-dimethoxybenzenesulfonamide

C15H23N3O4S — CID 90567703

IUPACN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2,5-dimethoxybenzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)NCC2CN3CCN2CC3)c1
InChIInChI=1S/C15H23N3O4S/c1-21-13-3-4-14(22-2)15(9-13)23(19,20)16-10-12-11-17-5-7-18(12)8-6-17/h3-4,9,12,16H,5-8,10-11H2,1-2H3
InChIKeyGVCPUAWZZBXEQR-UHFFFAOYSA-N
MW341.43 g/mol
LogP-0.02
Rot. Bonds6

About N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2,5-dimethoxybenzenesulfonamide

N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2,5-dimethoxybenzenesulfonamide (PubChem CID 90567703) has the molecular formula C15H23N3O4S and a molecular weight of 341.43 g/mol. Its IUPAC name is N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2,5-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2,5-dimethoxybenzenesulfonamide
PubChem CID90567703
Molecular FormulaC15H23N3O4S
Molecular Weight341.43 g/mol
Exact Mass341.14
IUPAC NameN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2,5-dimethoxybenzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)NCC2CN3CCN2CC3)c1
InChIInChI=1S/C15H23N3O4S/c1-21-13-3-4-14(22-2)15(9-13)23(19,20)16-10-12-11-17-5-7-18(12)8-6-17/h3-4,9,12,16H,5-8,10-11H2,1-2H3
InChIKeyGVCPUAWZZBXEQR-UHFFFAOYSA-N
XLogP-0.02
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2,5-dimethoxybenzenesulfonamide
CID 95571348
2,5-dimethoxy-N-(2-methyl-2-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 112504854
N-[(2,5-dimethoxyphenyl)methyl]-2,5-dimethoxybenzenesulfonamide
CID 3678279
methyl 4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylsulfamoyl)benzoate
CID 90567755
N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-2,5-dimethoxybenzenesulfonamide
CID 16919890
N-(1-cyclopropylpiperidin-4-yl)-2,5-dimethoxybenzenesulfonamide
CID 18141546
N-[(2,4-dimethoxyphenyl)methyl]-2,5-dimethoxybenzenesulfonamide
CID 3750289
2,5-dimethoxy-N-[[5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
CID 74450829
N-(3-hydroxybutyl)-2,5-dimethoxybenzenesulfonamide
CID 64912067
2,5-dimethoxy-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]benzenesulfonamide
CID 94025297
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethoxybenzenesulfonamide
CID 51169117
2,5-dimethoxy-N-[2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 42267350

Frequently Asked Questions

What is the IUPAC name of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2,5-dimethoxybenzenesulfonamide?
The IUPAC name of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2,5-dimethoxybenzenesulfonamide (CID 90567703) is N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2,5-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2,5-dimethoxybenzenesulfonamide?
The canonical SMILES for N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2,5-dimethoxybenzenesulfonamide is COc1ccc(OC)c(S(=O)(=O)NCC2CN3CCN2CC3)c1.
What is the InChIKey of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2,5-dimethoxybenzenesulfonamide?
The InChIKey is GVCPUAWZZBXEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4S/c1-21-13-3-4-14(22-2)15(9-13)23(19,20)16-10-12-11-17-5-7-18(12)8-6-17/h3-4,9,12,16H,5-8,10-11H2,1-2H3.
What are the key properties of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2,5-dimethoxybenzenesulfonamide?
N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2,5-dimethoxybenzenesulfonamide has a molecular weight of 341.43 g/mol, XLogP of -0.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2,5-dimethoxybenzenesulfonamide is sourced from PubChem (CID 90567703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).