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

C21H34N2O4S — CID 3078248

IUPAC3-butyl-7-(2,5-dimethoxyphenyl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane
SMILESCCCCN1CC2CN(S(=O)(=O)c3cc(OC)ccc3OC)CC(C1)C2(C)C
InChIInChI=1S/C21H34N2O4S/c1-6-7-10-22-12-16-14-23(15-17(13-22)21(16,2)3)28(24,25)20-11-18(26-4)8-9-19(20)27-5/h8-9,11,16-17H,6-7,10,12-15H2,1-5H3
InChIKeyAYFJHIGVZUJIEA-UHFFFAOYSA-N
MW410.58 g/mol
LogP3.08
Rot. Bonds7

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

3-butyl-7-(2,5-dimethoxyphenyl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane (PubChem CID 3078248) has the molecular formula C21H34N2O4S and a molecular weight of 410.58 g/mol. Its IUPAC name is 3-butyl-7-(2,5-dimethoxyphenyl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3-butyl-7-(2,5-dimethoxyphenyl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane
PubChem CID3078248
Molecular FormulaC21H34N2O4S
Molecular Weight410.58 g/mol
Exact Mass410.22
IUPAC Name3-butyl-7-(2,5-dimethoxyphenyl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane
SMILESCCCCN1CC2CN(S(=O)(=O)c3cc(OC)ccc3OC)CC(C1)C2(C)C
InChIInChI=1S/C21H34N2O4S/c1-6-7-10-22-12-16-14-23(15-17(13-22)21(16,2)3)28(24,25)20-11-18(26-4)8-9-19(20)27-5/h8-9,11,16-17H,6-7,10,12-15H2,1-5H3
InChIKeyAYFJHIGVZUJIEA-UHFFFAOYSA-N
XLogP3.08
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.58
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-7-(2,5-dimethoxyphenyl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane?
The IUPAC name of 3-butyl-7-(2,5-dimethoxyphenyl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane (CID 3078248) is 3-butyl-7-(2,5-dimethoxyphenyl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane.
What is the SMILES notation for 3-butyl-7-(2,5-dimethoxyphenyl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane?
The canonical SMILES for 3-butyl-7-(2,5-dimethoxyphenyl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane is CCCCN1CC2CN(S(=O)(=O)c3cc(OC)ccc3OC)CC(C1)C2(C)C.
What is the InChIKey of 3-butyl-7-(2,5-dimethoxyphenyl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane?
The InChIKey is AYFJHIGVZUJIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O4S/c1-6-7-10-22-12-16-14-23(15-17(13-22)21(16,2)3)28(24,25)20-11-18(26-4)8-9-19(20)27-5/h8-9,11,16-17H,6-7,10,12-15H2,1-5H3.
What are the key properties of 3-butyl-7-(2,5-dimethoxyphenyl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane?
3-butyl-7-(2,5-dimethoxyphenyl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane has a molecular weight of 410.58 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-7-(2,5-dimethoxyphenyl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane is sourced from PubChem (CID 3078248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).