3-(5-bromo-2-methoxyphenyl)sulfonyl-7-butyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane

C20H31BrN2O3S — CID 3078259

IUPAC3-(5-bromo-2-methoxyphenyl)sulfonyl-7-butyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane
SMILESCCCCN1CC2CN(S(=O)(=O)c3cc(Br)ccc3OC)CC(C1)C2(C)C
InChIInChI=1S/C20H31BrN2O3S/c1-5-6-9-22-11-15-13-23(14-16(12-22)20(15,2)3)27(24,25)19-10-17(21)7-8-18(19)26-4/h7-8,10,15-16H,5-6,9,11-14H2,1-4H3
InChIKeyFGPALBNCOVUHEN-UHFFFAOYSA-N
MW459.45 g/mol
LogP3.84
Rot. Bonds6

About 3-(5-bromo-2-methoxyphenyl)sulfonyl-7-butyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane

3-(5-bromo-2-methoxyphenyl)sulfonyl-7-butyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane (PubChem CID 3078259) has the molecular formula C20H31BrN2O3S and a molecular weight of 459.45 g/mol. Its IUPAC name is 3-(5-bromo-2-methoxyphenyl)sulfonyl-7-butyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3-(5-bromo-2-methoxyphenyl)sulfonyl-7-butyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane
PubChem CID3078259
Molecular FormulaC20H31BrN2O3S
Molecular Weight459.45 g/mol
Exact Mass458.12
IUPAC Name3-(5-bromo-2-methoxyphenyl)sulfonyl-7-butyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane
SMILESCCCCN1CC2CN(S(=O)(=O)c3cc(Br)ccc3OC)CC(C1)C2(C)C
InChIInChI=1S/C20H31BrN2O3S/c1-5-6-9-22-11-15-13-23(14-16(12-22)20(15,2)3)27(24,25)19-10-17(21)7-8-18(19)26-4/h7-8,10,15-16H,5-6,9,11-14H2,1-4H3
InChIKeyFGPALBNCOVUHEN-UHFFFAOYSA-N
XLogP3.84
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(5-bromo-2-methoxyphenyl)sulfonyl-7-butyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane with MolForge

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Related Compounds

1'-((5-Bromo-2-methoxyphenyl)sulfonyl)-4-methyl-1,4'-bipiperidine
CID 118308427
1-[1-[4-Bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine
CID 118308376
3,7-Diazabicyclo(3.3.1)nonane, 3-butyl-9,9-dimethyl-7-((4-methoxyphenyl)sulfonyl)-
CID 3078247
3,7-Diazabicyclo(3.3.1)nonane, 3-butyl-7-((2,5-dimethoxyphenyl)sulfonyl)-9,9-dimethyl-
CID 3078248
1-(5-Bromo-2-methoxybenzenesulfonyl)-3,5-dimethylpiperidine
CID 3766353
1-((5-Bromo-2-methoxyphenyl)sulfonyl)piperidine
CID 775749
1-((5-Bromo-2-methoxyphenyl)sulfonyl)-4-methylpiperazine
CID 775753
1-((5-Bromo-2-methoxyphenyl)sulfonyl)-4-methylpiperidine
CID 774039
1-Benzyl-4-(5-bromo-2-methoxyphenyl)sulfonylpiperazine
CID 1115757
1-(5-Bromo-2-methoxyphenyl)sulfonyl-2-methylpiperidine
CID 2897052
1-(5-Bromo-2-methoxyphenyl)sulfonyl-3-methylpiperidine
CID 2897089
1-(5-Bromo-2-ethoxybenzenesulfonyl)-3-methylpiperidine
CID 20105638

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methoxyphenyl)sulfonyl-7-butyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane?
The IUPAC name of 3-(5-bromo-2-methoxyphenyl)sulfonyl-7-butyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane (CID 3078259) is 3-(5-bromo-2-methoxyphenyl)sulfonyl-7-butyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane.
What is the SMILES notation for 3-(5-bromo-2-methoxyphenyl)sulfonyl-7-butyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane?
The canonical SMILES for 3-(5-bromo-2-methoxyphenyl)sulfonyl-7-butyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane is CCCCN1CC2CN(S(=O)(=O)c3cc(Br)ccc3OC)CC(C1)C2(C)C.
What is the InChIKey of 3-(5-bromo-2-methoxyphenyl)sulfonyl-7-butyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane?
The InChIKey is FGPALBNCOVUHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BrN2O3S/c1-5-6-9-22-11-15-13-23(14-16(12-22)20(15,2)3)27(24,25)19-10-17(21)7-8-18(19)26-4/h7-8,10,15-16H,5-6,9,11-14H2,1-4H3.
What are the key properties of 3-(5-bromo-2-methoxyphenyl)sulfonyl-7-butyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane?
3-(5-bromo-2-methoxyphenyl)sulfonyl-7-butyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane has a molecular weight of 459.45 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-methoxyphenyl)sulfonyl-7-butyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane is sourced from PubChem (CID 3078259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).