6-(benzenesulfonyl)-7-phenyl-6-azabicyclo[3.1.1]heptan-7-ol

C18H19NO3S — CID 171767835

IUPAC6-(benzenesulfonyl)-7-phenyl-6-azabicyclo[3.1.1]heptan-7-ol
SMILESO=S(=O)(c1ccccc1)N1C2CCCC1C2(O)c1ccccc1
InChIInChI=1S/C18H19NO3S/c20-18(14-8-3-1-4-9-14)16-12-7-13-17(18)19(16)23(21,22)15-10-5-2-6-11-15/h1-6,8-11,16-17,20H,7,12-13H2
InChIKeyXBEPMTCBJICLGA-UHFFFAOYSA-N
MW329.42 g/mol
LogP2.50
Rot. Bonds3

About 6-(benzenesulfonyl)-7-phenyl-6-azabicyclo[3.1.1]heptan-7-ol

6-(benzenesulfonyl)-7-phenyl-6-azabicyclo[3.1.1]heptan-7-ol (PubChem CID 171767835) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is 6-(benzenesulfonyl)-7-phenyl-6-azabicyclo[3.1.1]heptan-7-ol.

Molecular Properties

Compound Name6-(benzenesulfonyl)-7-phenyl-6-azabicyclo[3.1.1]heptan-7-ol
PubChem CID171767835
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name6-(benzenesulfonyl)-7-phenyl-6-azabicyclo[3.1.1]heptan-7-ol
SMILESO=S(=O)(c1ccccc1)N1C2CCCC1C2(O)c1ccccc1
InChIInChI=1S/C18H19NO3S/c20-18(14-8-3-1-4-9-14)16-12-7-13-17(18)19(16)23(21,22)15-10-5-2-6-11-15/h1-6,8-11,16-17,20H,7,12-13H2
InChIKeyXBEPMTCBJICLGA-UHFFFAOYSA-N
XLogP2.50
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(benzenesulfonyl)-2,6-dimethylpiperidine
CID 3127957
(2R,6S)-1-(benzenesulfonyl)-2,6-dimethylpiperidine
CID 726586
(1S,2S,4S,5S)-3-(benzenesulfonyl)-3-azatricyclo[3.2.1.02,4]octane
CID 124920852
1-(benzenesulfonyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
CID 625844
(1aS,2aS,6aS,7aS)-1-(benzenesulfonyl)-2a,6a-dibromo-1a,2,3,4,5,6,7,7a-octahydronaphtho[2,3-b]azirine
CID 98172716
(2S,6R)-1-(benzenesulfonyl)-7-phenyltricyclo[4.1.0.02,7]heptane
CID 23726952
9-(benzenesulfonyl)-4,5-dibromo-9-azabicyclo[6.1.0]nonane
CID 56688951
(1S,2R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-2-ol
CID 102032381
1-(benzenesulfonyl)pyrrolidin-2-amine
CID 19623298
cis-(1S,2R)-2-(benzenesulfonyl)cyclohexan-1-ol
CID 11746739
1-(benzenesulfonyl)-4-methylazepan-4-ol
CID 107407045
1-phenyl-2-pyrrolidin-1-ylcyclopentan-1-ol
CID 20569063

Frequently Asked Questions

What is the IUPAC name of 6-(benzenesulfonyl)-7-phenyl-6-azabicyclo[3.1.1]heptan-7-ol?
The IUPAC name of 6-(benzenesulfonyl)-7-phenyl-6-azabicyclo[3.1.1]heptan-7-ol (CID 171767835) is 6-(benzenesulfonyl)-7-phenyl-6-azabicyclo[3.1.1]heptan-7-ol.
What is the SMILES notation for 6-(benzenesulfonyl)-7-phenyl-6-azabicyclo[3.1.1]heptan-7-ol?
The canonical SMILES for 6-(benzenesulfonyl)-7-phenyl-6-azabicyclo[3.1.1]heptan-7-ol is O=S(=O)(c1ccccc1)N1C2CCCC1C2(O)c1ccccc1.
What is the InChIKey of 6-(benzenesulfonyl)-7-phenyl-6-azabicyclo[3.1.1]heptan-7-ol?
The InChIKey is XBEPMTCBJICLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c20-18(14-8-3-1-4-9-14)16-12-7-13-17(18)19(16)23(21,22)15-10-5-2-6-11-15/h1-6,8-11,16-17,20H,7,12-13H2.
What are the key properties of 6-(benzenesulfonyl)-7-phenyl-6-azabicyclo[3.1.1]heptan-7-ol?
6-(benzenesulfonyl)-7-phenyl-6-azabicyclo[3.1.1]heptan-7-ol has a molecular weight of 329.42 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfonyl)-7-phenyl-6-azabicyclo[3.1.1]heptan-7-ol is sourced from PubChem (CID 171767835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).