(1S,2R,5R)-7-(benzenesulfonyl)-8-benzyl-8-azabicyclo[3.2.1]octan-2-ol;hydrochloride

C20H24ClNO3S — CID 67788451

IUPAC(1S,2R,5R)-7-(benzenesulfonyl)-8-benzyl-8-azabicyclo[3.2.1]octan-2-ol;hydrochloride
SMILESCl.O=S(=O)(c1ccccc1)C1C[C@H]2CC[C@@H](O)[C@@H]1N2Cc1ccccc1
InChIInChI=1S/C20H23NO3S.ClH/c22-18-12-11-16-13-19(25(23,24)17-9-5-2-6-10-17)20(18)21(16)14-15-7-3-1-4-8-15;/h1-10,16,18-20,22H,11-14H2;1H/t16-,18-,19?,20+;/m1./s1
InChIKeyJRJAVVIHRCECDV-CGMRGJQTSA-N
MW393.94 g/mol
LogP3.05
Rot. Bonds4

About (1S,2R,5R)-7-(benzenesulfonyl)-8-benzyl-8-azabicyclo[3.2.1]octan-2-ol;hydrochloride

(1S,2R,5R)-7-(benzenesulfonyl)-8-benzyl-8-azabicyclo[3.2.1]octan-2-ol;hydrochloride (PubChem CID 67788451) has the molecular formula C20H24ClNO3S and a molecular weight of 393.94 g/mol. Its IUPAC name is (1S,2R,5R)-7-(benzenesulfonyl)-8-benzyl-8-azabicyclo[3.2.1]octan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1S,2R,5R)-7-(benzenesulfonyl)-8-benzyl-8-azabicyclo[3.2.1]octan-2-ol;hydrochloride
PubChem CID67788451
Molecular FormulaC20H24ClNO3S
Molecular Weight393.94 g/mol
Exact Mass393.12
IUPAC Name(1S,2R,5R)-7-(benzenesulfonyl)-8-benzyl-8-azabicyclo[3.2.1]octan-2-ol;hydrochloride
SMILESCl.O=S(=O)(c1ccccc1)C1C[C@H]2CC[C@@H](O)[C@@H]1N2Cc1ccccc1
InChIInChI=1S/C20H23NO3S.ClH/c22-18-12-11-16-13-19(25(23,24)17-9-5-2-6-10-17)20(18)21(16)14-15-7-3-1-4-8-15;/h1-10,16,18-20,22H,11-14H2;1H/t16-,18-,19?,20+;/m1./s1
InChIKeyJRJAVVIHRCECDV-CGMRGJQTSA-N
XLogP3.05
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.94
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R)-7-(benzenesulfonyl)-8-benzyl-8-azabicyclo[3.2.1]octan-2-ol;hydrochloride?
The IUPAC name of (1S,2R,5R)-7-(benzenesulfonyl)-8-benzyl-8-azabicyclo[3.2.1]octan-2-ol;hydrochloride (CID 67788451) is (1S,2R,5R)-7-(benzenesulfonyl)-8-benzyl-8-azabicyclo[3.2.1]octan-2-ol;hydrochloride.
What is the SMILES notation for (1S,2R,5R)-7-(benzenesulfonyl)-8-benzyl-8-azabicyclo[3.2.1]octan-2-ol;hydrochloride?
The canonical SMILES for (1S,2R,5R)-7-(benzenesulfonyl)-8-benzyl-8-azabicyclo[3.2.1]octan-2-ol;hydrochloride is Cl.O=S(=O)(c1ccccc1)C1C[C@H]2CC[C@@H](O)[C@@H]1N2Cc1ccccc1.
What is the InChIKey of (1S,2R,5R)-7-(benzenesulfonyl)-8-benzyl-8-azabicyclo[3.2.1]octan-2-ol;hydrochloride?
The InChIKey is JRJAVVIHRCECDV-CGMRGJQTSA-N. The full InChI is InChI=1S/C20H23NO3S.ClH/c22-18-12-11-16-13-19(25(23,24)17-9-5-2-6-10-17)20(18)21(16)14-15-7-3-1-4-8-15;/h1-10,16,18-20,22H,11-14H2;1H/t16-,18-,19?,20+;/m1./s1.
What are the key properties of (1S,2R,5R)-7-(benzenesulfonyl)-8-benzyl-8-azabicyclo[3.2.1]octan-2-ol;hydrochloride?
(1S,2R,5R)-7-(benzenesulfonyl)-8-benzyl-8-azabicyclo[3.2.1]octan-2-ol;hydrochloride has a molecular weight of 393.94 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R)-7-(benzenesulfonyl)-8-benzyl-8-azabicyclo[3.2.1]octan-2-ol;hydrochloride is sourced from PubChem (CID 67788451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).