N-[(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]benzenesulfonamide

C26H28N2O2S — CID 10812646

IUPACN-[(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]benzenesulfonamide
SMILESO=S(=O)(N[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H28N2O2S/c29-31(30,23-14-8-3-9-15-23)27-25-22-16-18-28(19-17-22)26(25)24(20-10-4-1-5-11-20)21-12-6-2-7-13-21/h1-15,22,24-27H,16-19H2/t25-,26-/m0/s1
InChIKeyXDUINQTYZZSOSK-UIOOFZCWSA-N
MW432.59 g/mol
LogP4.26
Rot. Bonds6

About N-[(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]benzenesulfonamide

N-[(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]benzenesulfonamide (PubChem CID 10812646) has the molecular formula C26H28N2O2S and a molecular weight of 432.59 g/mol. Its IUPAC name is N-[(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]benzenesulfonamide
PubChem CID10812646
Molecular FormulaC26H28N2O2S
Molecular Weight432.59 g/mol
Exact Mass432.19
IUPAC NameN-[(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]benzenesulfonamide
SMILESO=S(=O)(N[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H28N2O2S/c29-31(30,23-14-8-3-9-15-23)27-25-22-16-18-28(19-17-22)26(25)24(20-10-4-1-5-11-20)21-12-6-2-7-13-21/h1-15,22,24-27H,16-19H2/t25-,26-/m0/s1
InChIKeyXDUINQTYZZSOSK-UIOOFZCWSA-N
XLogP4.26
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]benzenesulfonamide with MolForge

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Related Compounds

2-benzhydryl-1-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 18921965
(3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-amine
CID 67790073
2-benzhydryl-N-(pyridin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 19811759
methyl 4-[(S)-[(2R,3R)-3-(benzylamino)-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethyl]benzoate
CID 67825948
2-[[[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]pyridin-3-ol
CID 67825542
N-[(2-methoxyphenyl)methyl]-2-[(2-methoxyphenyl)-phenylmethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 67918767
2-benzhydryl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 19811792
N-benzyl-2-[phenyl-[3-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 67825740
2-benzhydryl-N-(quinolin-8-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine;hydrochloride
CID 19811798
(3R)-2-benzhydryl-N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 59045714
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)benzenesulfonamide
CID 113225622
N-[3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide
CID 14391833

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]benzenesulfonamide?
The IUPAC name of N-[(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]benzenesulfonamide (CID 10812646) is N-[(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]benzenesulfonamide.
What is the SMILES notation for N-[(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]benzenesulfonamide?
The canonical SMILES for N-[(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]benzenesulfonamide is O=S(=O)(N[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of N-[(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]benzenesulfonamide?
The InChIKey is XDUINQTYZZSOSK-UIOOFZCWSA-N. The full InChI is InChI=1S/C26H28N2O2S/c29-31(30,23-14-8-3-9-15-23)27-25-22-16-18-28(19-17-22)26(25)24(20-10-4-1-5-11-20)21-12-6-2-7-13-21/h1-15,22,24-27H,16-19H2/t25-,26-/m0/s1.
What are the key properties of N-[(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]benzenesulfonamide?
N-[(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]benzenesulfonamide has a molecular weight of 432.59 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]benzenesulfonamide is sourced from PubChem (CID 10812646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).