3-butyl-7-(2-chloro-6-methylphenyl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane

C20H31ClN2O2S — CID 3078258

IUPAC3-butyl-7-(2-chloro-6-methylphenyl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane
SMILESCCCCN1CC2CN(S(=O)(=O)c3c(C)cccc3Cl)CC(C1)C2(C)C
InChIInChI=1S/C20H31ClN2O2S/c1-5-6-10-22-11-16-13-23(14-17(12-22)20(16,3)4)26(24,25)19-15(2)8-7-9-18(19)21/h7-9,16-17H,5-6,10-14H2,1-4H3
InChIKeyNCDGANIYDBIHML-UHFFFAOYSA-N
MW399.00 g/mol
LogP4.03
Rot. Bonds5

About 3-butyl-7-(2-chloro-6-methylphenyl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane

3-butyl-7-(2-chloro-6-methylphenyl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane (PubChem CID 3078258) has the molecular formula C20H31ClN2O2S and a molecular weight of 399.00 g/mol. Its IUPAC name is 3-butyl-7-(2-chloro-6-methylphenyl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3-butyl-7-(2-chloro-6-methylphenyl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane
PubChem CID3078258
Molecular FormulaC20H31ClN2O2S
Molecular Weight399.00 g/mol
Exact Mass398.18
IUPAC Name3-butyl-7-(2-chloro-6-methylphenyl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane
SMILESCCCCN1CC2CN(S(=O)(=O)c3c(C)cccc3Cl)CC(C1)C2(C)C
InChIInChI=1S/C20H31ClN2O2S/c1-5-6-10-22-11-16-13-23(14-17(12-22)20(16,3)4)26(24,25)19-15(2)8-7-9-18(19)21/h7-9,16-17H,5-6,10-14H2,1-4H3
InChIKeyNCDGANIYDBIHML-UHFFFAOYSA-N
XLogP4.03
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.00
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-7-(2-chloro-6-methylphenyl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane?
The IUPAC name of 3-butyl-7-(2-chloro-6-methylphenyl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane (CID 3078258) is 3-butyl-7-(2-chloro-6-methylphenyl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane.
What is the SMILES notation for 3-butyl-7-(2-chloro-6-methylphenyl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane?
The canonical SMILES for 3-butyl-7-(2-chloro-6-methylphenyl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane is CCCCN1CC2CN(S(=O)(=O)c3c(C)cccc3Cl)CC(C1)C2(C)C.
What is the InChIKey of 3-butyl-7-(2-chloro-6-methylphenyl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane?
The InChIKey is NCDGANIYDBIHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN2O2S/c1-5-6-10-22-11-16-13-23(14-17(12-22)20(16,3)4)26(24,25)19-15(2)8-7-9-18(19)21/h7-9,16-17H,5-6,10-14H2,1-4H3.
What are the key properties of 3-butyl-7-(2-chloro-6-methylphenyl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane?
3-butyl-7-(2-chloro-6-methylphenyl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane has a molecular weight of 399.00 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-7-(2-chloro-6-methylphenyl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane is sourced from PubChem (CID 3078258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).