3-(4-tert-butylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane

C17H26N2O2S — CID 119989478

IUPAC3-(4-tert-butylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCC3CCC(C2)N3)cc1
InChIInChI=1S/C17H26N2O2S/c1-17(2,3)13-4-8-16(9-5-13)22(20,21)19-11-10-14-6-7-15(12-19)18-14/h4-5,8-9,14-15,18H,6-7,10-12H2,1-3H3
InChIKeyFPDHPXQCPPLRDG-UHFFFAOYSA-N
MW322.47 g/mol
LogP2.50
Rot. Bonds2

About 3-(4-tert-butylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane

3-(4-tert-butylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 119989478) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
PubChem CID119989478
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Name3-(4-tert-butylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCC3CCC(C2)N3)cc1
InChIInChI=1S/C17H26N2O2S/c1-17(2,3)13-4-8-16(9-5-13)22(20,21)19-11-10-14-6-7-15(12-19)18-14/h4-5,8-9,14-15,18H,6-7,10-12H2,1-3H3
InChIKeyFPDHPXQCPPLRDG-UHFFFAOYSA-N
XLogP2.50
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzamide
CID 115314215
methyl 4-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate
CID 119989263
3-(4-tert-butylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 132966939
3-(1H-pyrrol-3-ylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane
CID 115314182
3-naphthalen-2-ylsulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 119989319
3-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 119989580
3-(2-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119989146
1-(4-tert-butylphenyl)sulfonyl-3-(cyclopropylmethoxy)pyrrolidine
CID 121197737
3-(4-fluoro-3-methoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120711818
3-(3-chloro-4-methylsulfanylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120711784
3-[3-fluoro-4-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120711750
3-(2-pyrrolidin-1-ylsulfonylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120711765

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 3-(4-tert-butylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane (CID 119989478) is 3-(4-tert-butylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 3-(4-tert-butylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 3-(4-tert-butylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane is CC(C)(C)c1ccc(S(=O)(=O)N2CCC3CCC(C2)N3)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is FPDHPXQCPPLRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-17(2,3)13-4-8-16(9-5-13)22(20,21)19-11-10-14-6-7-15(12-19)18-14/h4-5,8-9,14-15,18H,6-7,10-12H2,1-3H3.
What are the key properties of 3-(4-tert-butylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
3-(4-tert-butylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 322.47 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 119989478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).