3-butyl-7-(4-methoxyphenyl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane

C20H32N2O3S — CID 3078247

IUPAC3-butyl-7-(4-methoxyphenyl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane
SMILESCCCCN1CC2CN(S(=O)(=O)c3ccc(OC)cc3)CC(C1)C2(C)C
InChIInChI=1S/C20H32N2O3S/c1-5-6-11-21-12-16-14-22(15-17(13-21)20(16,2)3)26(23,24)19-9-7-18(25-4)8-10-19/h7-10,16-17H,5-6,11-15H2,1-4H3
InChIKeyUUVYTZGNNCHEOM-UHFFFAOYSA-N
MW380.55 g/mol
LogP3.07
Rot. Bonds6

About 3-butyl-7-(4-methoxyphenyl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane

3-butyl-7-(4-methoxyphenyl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane (PubChem CID 3078247) has the molecular formula C20H32N2O3S and a molecular weight of 380.55 g/mol. Its IUPAC name is 3-butyl-7-(4-methoxyphenyl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3-butyl-7-(4-methoxyphenyl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane
PubChem CID3078247
Molecular FormulaC20H32N2O3S
Molecular Weight380.55 g/mol
Exact Mass380.21
IUPAC Name3-butyl-7-(4-methoxyphenyl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane
SMILESCCCCN1CC2CN(S(=O)(=O)c3ccc(OC)cc3)CC(C1)C2(C)C
InChIInChI=1S/C20H32N2O3S/c1-5-6-11-21-12-16-14-22(15-17(13-21)20(16,2)3)26(23,24)19-9-7-18(25-4)8-10-19/h7-10,16-17H,5-6,11-15H2,1-4H3
InChIKeyUUVYTZGNNCHEOM-UHFFFAOYSA-N
XLogP3.07
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.55
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-7-(4-methoxyphenyl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane?
The IUPAC name of 3-butyl-7-(4-methoxyphenyl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane (CID 3078247) is 3-butyl-7-(4-methoxyphenyl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane.
What is the SMILES notation for 3-butyl-7-(4-methoxyphenyl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane?
The canonical SMILES for 3-butyl-7-(4-methoxyphenyl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane is CCCCN1CC2CN(S(=O)(=O)c3ccc(OC)cc3)CC(C1)C2(C)C.
What is the InChIKey of 3-butyl-7-(4-methoxyphenyl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane?
The InChIKey is UUVYTZGNNCHEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O3S/c1-5-6-11-21-12-16-14-22(15-17(13-21)20(16,2)3)26(23,24)19-9-7-18(25-4)8-10-19/h7-10,16-17H,5-6,11-15H2,1-4H3.
What are the key properties of 3-butyl-7-(4-methoxyphenyl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane?
3-butyl-7-(4-methoxyphenyl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane has a molecular weight of 380.55 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-7-(4-methoxyphenyl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane is sourced from PubChem (CID 3078247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).