(3R)-N-[4-[4-(benzylsulfonylamino)phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide;hydrochloride

C27H30ClN3O3S — CID 11375684

IUPAC(3R)-N-[4-[4-(benzylsulfonylamino)phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide;hydrochloride
SMILESCl.O=C(Nc1ccc(-c2ccc(NS(=O)(=O)Cc3ccccc3)cc2)cc1)[C@H]1CN2CCC1CC2
InChIInChI=1S/C27H29N3O3S.ClH/c31-27(26-18-30-16-14-23(26)15-17-30)28-24-10-6-21(7-11-24)22-8-12-25(13-9-22)29-34(32,33)19-20-4-2-1-3-5-20;/h1-13,23,26,29H,14-19H2,(H,28,31);1H/t26-;/m0./s1
InChIKeyVEBFZEPGADMDGC-SNYZSRNZSA-N
MW512.08 g/mol
LogP5.00
Rot. Bonds7

About (3R)-N-[4-[4-(benzylsulfonylamino)phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide;hydrochloride

(3R)-N-[4-[4-(benzylsulfonylamino)phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide;hydrochloride (PubChem CID 11375684) has the molecular formula C27H30ClN3O3S and a molecular weight of 512.08 g/mol. Its IUPAC name is (3R)-N-[4-[4-(benzylsulfonylamino)phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R)-N-[4-[4-(benzylsulfonylamino)phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide;hydrochloride
PubChem CID11375684
Molecular FormulaC27H30ClN3O3S
Molecular Weight512.08 g/mol
Exact Mass511.17
IUPAC Name(3R)-N-[4-[4-(benzylsulfonylamino)phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide;hydrochloride
SMILESCl.O=C(Nc1ccc(-c2ccc(NS(=O)(=O)Cc3ccccc3)cc2)cc1)[C@H]1CN2CCC1CC2
InChIInChI=1S/C27H29N3O3S.ClH/c31-27(26-18-30-16-14-23(26)15-17-30)28-24-10-6-21(7-11-24)22-8-12-25(13-9-22)29-34(32,33)19-20-4-2-1-3-5-20;/h1-13,23,26,29H,14-19H2,(H,28,31);1H/t26-;/m0./s1
InChIKeyVEBFZEPGADMDGC-SNYZSRNZSA-N
XLogP5.00
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.08
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[4-[4-(benzylsulfonylamino)phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide;hydrochloride?
The IUPAC name of (3R)-N-[4-[4-(benzylsulfonylamino)phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide;hydrochloride (CID 11375684) is (3R)-N-[4-[4-(benzylsulfonylamino)phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide;hydrochloride.
What is the SMILES notation for (3R)-N-[4-[4-(benzylsulfonylamino)phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide;hydrochloride?
The canonical SMILES for (3R)-N-[4-[4-(benzylsulfonylamino)phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide;hydrochloride is Cl.O=C(Nc1ccc(-c2ccc(NS(=O)(=O)Cc3ccccc3)cc2)cc1)[C@H]1CN2CCC1CC2.
What is the InChIKey of (3R)-N-[4-[4-(benzylsulfonylamino)phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide;hydrochloride?
The InChIKey is VEBFZEPGADMDGC-SNYZSRNZSA-N. The full InChI is InChI=1S/C27H29N3O3S.ClH/c31-27(26-18-30-16-14-23(26)15-17-30)28-24-10-6-21(7-11-24)22-8-12-25(13-9-22)29-34(32,33)19-20-4-2-1-3-5-20;/h1-13,23,26,29H,14-19H2,(H,28,31);1H/t26-;/m0./s1.
What are the key properties of (3R)-N-[4-[4-(benzylsulfonylamino)phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide;hydrochloride?
(3R)-N-[4-[4-(benzylsulfonylamino)phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide;hydrochloride has a molecular weight of 512.08 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[4-[4-(benzylsulfonylamino)phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide;hydrochloride is sourced from PubChem (CID 11375684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).