8-(4-tert-butylphenyl)sulfonyl-3-methyl-8-azabicyclo[3.2.1]octan-3-ol

C18H27NO3S — CID 25192695

IUPAC8-(4-tert-butylphenyl)sulfonyl-3-methyl-8-azabicyclo[3.2.1]octan-3-ol
SMILESCC1(O)CC2CCC(C1)N2S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H27NO3S/c1-17(2,3)13-5-9-16(10-6-13)23(21,22)19-14-7-8-15(19)12-18(4,20)11-14/h5-6,9-10,14-15,20H,7-8,11-12H2,1-4H3
InChIKeyCMHFYZGPGKKQOM-UHFFFAOYSA-N
MW337.49 g/mol
LogP3.05
Rot. Bonds2

About 8-(4-tert-butylphenyl)sulfonyl-3-methyl-8-azabicyclo[3.2.1]octan-3-ol

8-(4-tert-butylphenyl)sulfonyl-3-methyl-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 25192695) has the molecular formula C18H27NO3S and a molecular weight of 337.49 g/mol. Its IUPAC name is 8-(4-tert-butylphenyl)sulfonyl-3-methyl-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name8-(4-tert-butylphenyl)sulfonyl-3-methyl-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID25192695
Molecular FormulaC18H27NO3S
Molecular Weight337.49 g/mol
Exact Mass337.17
IUPAC Name8-(4-tert-butylphenyl)sulfonyl-3-methyl-8-azabicyclo[3.2.1]octan-3-ol
SMILESCC1(O)CC2CCC(C1)N2S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H27NO3S/c1-17(2,3)13-5-9-16(10-6-13)23(21,22)19-14-7-8-15(19)12-18(4,20)11-14/h5-6,9-10,14-15,20H,7-8,11-12H2,1-4H3
InChIKeyCMHFYZGPGKKQOM-UHFFFAOYSA-N
XLogP3.05
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-(4-tert-butylphenyl)sulfonyl-3-methyl-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 8-(4-tert-butylphenyl)sulfonyl-3-methyl-8-azabicyclo[3.2.1]octan-3-ol (CID 25192695) is 8-(4-tert-butylphenyl)sulfonyl-3-methyl-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 8-(4-tert-butylphenyl)sulfonyl-3-methyl-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 8-(4-tert-butylphenyl)sulfonyl-3-methyl-8-azabicyclo[3.2.1]octan-3-ol is CC1(O)CC2CCC(C1)N2S(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 8-(4-tert-butylphenyl)sulfonyl-3-methyl-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is CMHFYZGPGKKQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3S/c1-17(2,3)13-5-9-16(10-6-13)23(21,22)19-14-7-8-15(19)12-18(4,20)11-14/h5-6,9-10,14-15,20H,7-8,11-12H2,1-4H3.
What are the key properties of 8-(4-tert-butylphenyl)sulfonyl-3-methyl-8-azabicyclo[3.2.1]octan-3-ol?
8-(4-tert-butylphenyl)sulfonyl-3-methyl-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 337.49 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-tert-butylphenyl)sulfonyl-3-methyl-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 25192695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).