8-(4-tert-butylphenyl)sulfonyl-3-methoxy-8-azabicyclo[3.2.1]octane

C18H27NO3S — CID 25192691

IUPAC8-(4-tert-butylphenyl)sulfonyl-3-methoxy-8-azabicyclo[3.2.1]octane
SMILESCOC1CC2CCC(C1)N2S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H27NO3S/c1-18(2,3)13-5-9-17(10-6-13)23(20,21)19-14-7-8-15(19)12-16(11-14)22-4/h5-6,9-10,14-16H,7-8,11-12H2,1-4H3
InChIKeyWBICJTMCMWVMAJ-UHFFFAOYSA-N
MW337.49 g/mol
LogP3.31
Rot. Bonds3

About 8-(4-tert-butylphenyl)sulfonyl-3-methoxy-8-azabicyclo[3.2.1]octane

8-(4-tert-butylphenyl)sulfonyl-3-methoxy-8-azabicyclo[3.2.1]octane (PubChem CID 25192691) has the molecular formula C18H27NO3S and a molecular weight of 337.49 g/mol. Its IUPAC name is 8-(4-tert-butylphenyl)sulfonyl-3-methoxy-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name8-(4-tert-butylphenyl)sulfonyl-3-methoxy-8-azabicyclo[3.2.1]octane
PubChem CID25192691
Molecular FormulaC18H27NO3S
Molecular Weight337.49 g/mol
Exact Mass337.17
IUPAC Name8-(4-tert-butylphenyl)sulfonyl-3-methoxy-8-azabicyclo[3.2.1]octane
SMILESCOC1CC2CCC(C1)N2S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H27NO3S/c1-18(2,3)13-5-9-17(10-6-13)23(20,21)19-14-7-8-15(19)12-16(11-14)22-4/h5-6,9-10,14-16H,7-8,11-12H2,1-4H3
InChIKeyWBICJTMCMWVMAJ-UHFFFAOYSA-N
XLogP3.31
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-(4-tert-butylphenyl)sulfonyl-3-methoxy-8-azabicyclo[3.2.1]octane?
The IUPAC name of 8-(4-tert-butylphenyl)sulfonyl-3-methoxy-8-azabicyclo[3.2.1]octane (CID 25192691) is 8-(4-tert-butylphenyl)sulfonyl-3-methoxy-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 8-(4-tert-butylphenyl)sulfonyl-3-methoxy-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 8-(4-tert-butylphenyl)sulfonyl-3-methoxy-8-azabicyclo[3.2.1]octane is COC1CC2CCC(C1)N2S(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 8-(4-tert-butylphenyl)sulfonyl-3-methoxy-8-azabicyclo[3.2.1]octane?
The InChIKey is WBICJTMCMWVMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3S/c1-18(2,3)13-5-9-17(10-6-13)23(20,21)19-14-7-8-15(19)12-16(11-14)22-4/h5-6,9-10,14-16H,7-8,11-12H2,1-4H3.
What are the key properties of 8-(4-tert-butylphenyl)sulfonyl-3-methoxy-8-azabicyclo[3.2.1]octane?
8-(4-tert-butylphenyl)sulfonyl-3-methoxy-8-azabicyclo[3.2.1]octane has a molecular weight of 337.49 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-tert-butylphenyl)sulfonyl-3-methoxy-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 25192691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).