(1R,5S)-3-(4-tert-butylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane

C16H24N2O2S — CID 46880490

IUPAC(1R,5S)-3-(4-tert-butylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2C[C@H]3CC[C@@H](C2)N3)cc1
InChIInChI=1S/C16H24N2O2S/c1-16(2,3)12-4-8-15(9-5-12)21(19,20)18-10-13-6-7-14(11-18)17-13/h4-5,8-9,13-14,17H,6-7,10-11H2,1-3H3/t13-,14+
InChIKeyLUJSDHGULDBZBP-OKILXGFUSA-N
MW308.45 g/mol
LogP2.11
Rot. Bonds2

About (1R,5S)-3-(4-tert-butylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane

(1R,5S)-3-(4-tert-butylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane (PubChem CID 46880490) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is (1R,5S)-3-(4-tert-butylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5S)-3-(4-tert-butylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane
PubChem CID46880490
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name(1R,5S)-3-(4-tert-butylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2C[C@H]3CC[C@@H](C2)N3)cc1
InChIInChI=1S/C16H24N2O2S/c1-16(2,3)12-4-8-15(9-5-12)21(19,20)18-10-13-6-7-14(11-18)17-13/h4-5,8-9,13-14,17H,6-7,10-11H2,1-3H3/t13-,14+
InChIKeyLUJSDHGULDBZBP-OKILXGFUSA-N
XLogP2.11
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-(4-tert-butylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of (1R,5S)-3-(4-tert-butylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane (CID 46880490) is (1R,5S)-3-(4-tert-butylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5S)-3-(4-tert-butylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5S)-3-(4-tert-butylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane is CC(C)(C)c1ccc(S(=O)(=O)N2C[C@H]3CC[C@@H](C2)N3)cc1.
What is the InChIKey of (1R,5S)-3-(4-tert-butylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is LUJSDHGULDBZBP-OKILXGFUSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-16(2,3)12-4-8-15(9-5-12)21(19,20)18-10-13-6-7-14(11-18)17-13/h4-5,8-9,13-14,17H,6-7,10-11H2,1-3H3/t13-,14+.
What are the key properties of (1R,5S)-3-(4-tert-butylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane?
(1R,5S)-3-(4-tert-butylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 308.45 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-(4-tert-butylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 46880490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).