(1R,5S)-8-(4-tert-butylphenyl)sulfonyl-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-ol

C18H24F3NO3S — CID 46880617

IUPAC(1R,5S)-8-(4-tert-butylphenyl)sulfonyl-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2[C@@H]3CC[C@H]2CC(O)(C(F)(F)F)C3)cc1
InChIInChI=1S/C18H24F3NO3S/c1-16(2,3)12-4-8-15(9-5-12)26(24,25)22-13-6-7-14(22)11-17(23,10-13)18(19,20)21/h4-5,8-9,13-14,23H,6-7,10-11H2,1-3H3/t13-,14+,17?
InChIKeySOHYBDTYIFJMLR-VMZNBEPHSA-N
MW391.46 g/mol
LogP3.59
Rot. Bonds2

About (1R,5S)-8-(4-tert-butylphenyl)sulfonyl-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-ol

(1R,5S)-8-(4-tert-butylphenyl)sulfonyl-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 46880617) has the molecular formula C18H24F3NO3S and a molecular weight of 391.46 g/mol. Its IUPAC name is (1R,5S)-8-(4-tert-butylphenyl)sulfonyl-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1R,5S)-8-(4-tert-butylphenyl)sulfonyl-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID46880617
Molecular FormulaC18H24F3NO3S
Molecular Weight391.46 g/mol
Exact Mass391.14
IUPAC Name(1R,5S)-8-(4-tert-butylphenyl)sulfonyl-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2[C@@H]3CC[C@H]2CC(O)(C(F)(F)F)C3)cc1
InChIInChI=1S/C18H24F3NO3S/c1-16(2,3)12-4-8-15(9-5-12)26(24,25)22-13-6-7-14(22)11-17(23,10-13)18(19,20)21/h4-5,8-9,13-14,23H,6-7,10-11H2,1-3H3/t13-,14+,17?
InChIKeySOHYBDTYIFJMLR-VMZNBEPHSA-N
XLogP3.59
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8-(4-tert-butylphenyl)sulfonyl-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1R,5S)-8-(4-tert-butylphenyl)sulfonyl-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-ol (CID 46880617) is (1R,5S)-8-(4-tert-butylphenyl)sulfonyl-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1R,5S)-8-(4-tert-butylphenyl)sulfonyl-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1R,5S)-8-(4-tert-butylphenyl)sulfonyl-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-ol is CC(C)(C)c1ccc(S(=O)(=O)N2[C@@H]3CC[C@H]2CC(O)(C(F)(F)F)C3)cc1.
What is the InChIKey of (1R,5S)-8-(4-tert-butylphenyl)sulfonyl-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is SOHYBDTYIFJMLR-VMZNBEPHSA-N. The full InChI is InChI=1S/C18H24F3NO3S/c1-16(2,3)12-4-8-15(9-5-12)26(24,25)22-13-6-7-14(22)11-17(23,10-13)18(19,20)21/h4-5,8-9,13-14,23H,6-7,10-11H2,1-3H3/t13-,14+,17?.
What are the key properties of (1R,5S)-8-(4-tert-butylphenyl)sulfonyl-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-ol?
(1R,5S)-8-(4-tert-butylphenyl)sulfonyl-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 391.46 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-8-(4-tert-butylphenyl)sulfonyl-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 46880617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).