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

C17H26N2O2S — CID 46880492

IUPAC(1S,5R)-3-(4-tert-butylphenyl)sulfonyl-8-methyl-3,8-diazabicyclo[3.2.1]octane
SMILESCN1[C@@H]2CC[C@H]1CN(S(=O)(=O)c1ccc(C(C)(C)C)cc1)C2
InChIInChI=1S/C17H26N2O2S/c1-17(2,3)13-5-9-16(10-6-13)22(20,21)19-11-14-7-8-15(12-19)18(14)4/h5-6,9-10,14-15H,7-8,11-12H2,1-4H3/t14-,15+
InChIKeyODCGJTLYLSASPT-GASCZTMLSA-N
MW322.47 g/mol
LogP2.45
Rot. Bonds2

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

(1S,5R)-3-(4-tert-butylphenyl)sulfonyl-8-methyl-3,8-diazabicyclo[3.2.1]octane (PubChem CID 46880492) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is (1S,5R)-3-(4-tert-butylphenyl)sulfonyl-8-methyl-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,5R)-3-(4-tert-butylphenyl)sulfonyl-8-methyl-3,8-diazabicyclo[3.2.1]octane
PubChem CID46880492
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Name(1S,5R)-3-(4-tert-butylphenyl)sulfonyl-8-methyl-3,8-diazabicyclo[3.2.1]octane
SMILESCN1[C@@H]2CC[C@H]1CN(S(=O)(=O)c1ccc(C(C)(C)C)cc1)C2
InChIInChI=1S/C17H26N2O2S/c1-17(2,3)13-5-9-16(10-6-13)22(20,21)19-11-14-7-8-15(12-19)18(14)4/h5-6,9-10,14-15H,7-8,11-12H2,1-4H3/t14-,15+
InChIKeyODCGJTLYLSASPT-GASCZTMLSA-N
XLogP2.45
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(4-tert-butylphenyl)sulfonyl-8-methyl-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of (1S,5R)-3-(4-tert-butylphenyl)sulfonyl-8-methyl-3,8-diazabicyclo[3.2.1]octane (CID 46880492) is (1S,5R)-3-(4-tert-butylphenyl)sulfonyl-8-methyl-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,5R)-3-(4-tert-butylphenyl)sulfonyl-8-methyl-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5R)-3-(4-tert-butylphenyl)sulfonyl-8-methyl-3,8-diazabicyclo[3.2.1]octane is CN1[C@@H]2CC[C@H]1CN(S(=O)(=O)c1ccc(C(C)(C)C)cc1)C2.
What is the InChIKey of (1S,5R)-3-(4-tert-butylphenyl)sulfonyl-8-methyl-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is ODCGJTLYLSASPT-GASCZTMLSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-17(2,3)13-5-9-16(10-6-13)22(20,21)19-11-14-7-8-15(12-19)18(14)4/h5-6,9-10,14-15H,7-8,11-12H2,1-4H3/t14-,15+.
What are the key properties of (1S,5R)-3-(4-tert-butylphenyl)sulfonyl-8-methyl-3,8-diazabicyclo[3.2.1]octane?
(1S,5R)-3-(4-tert-butylphenyl)sulfonyl-8-methyl-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 322.47 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(4-tert-butylphenyl)sulfonyl-8-methyl-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 46880492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).