N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-phenylethanesulfonamide

C16H24N2O2S — CID 80691949

IUPACN-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-phenylethanesulfonamide
SMILESO=S(=O)(CCc1ccccc1)NC1CC[C@H]2CNC[C@H]2C1
InChIInChI=1S/C16H24N2O2S/c19-21(20,9-8-13-4-2-1-3-5-13)18-16-7-6-14-11-17-12-15(14)10-16/h1-5,14-18H,6-12H2/t14-,15+,16?/m0/s1
InChIKeyIZJONTMJGKULEE-QMRHZFGWSA-N
MW308.45 g/mol
LogP1.54
Rot. Bonds5

About N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-phenylethanesulfonamide

N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-phenylethanesulfonamide (PubChem CID 80691949) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-phenylethanesulfonamide.

Molecular Properties

Compound NameN-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-phenylethanesulfonamide
PubChem CID80691949
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC NameN-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-phenylethanesulfonamide
SMILESO=S(=O)(CCc1ccccc1)NC1CC[C@H]2CNC[C@H]2C1
InChIInChI=1S/C16H24N2O2S/c19-21(20,9-8-13-4-2-1-3-5-13)18-16-7-6-14-11-17-12-15(14)10-16/h1-5,14-18H,6-12H2/t14-,15+,16?/m0/s1
InChIKeyIZJONTMJGKULEE-QMRHZFGWSA-N
XLogP1.54
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1-phenylmethanesulfonamide
CID 43602919
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]benzenesulfonamide
CID 43602911
N-[1-(oxan-4-yl)azetidin-3-yl]-2-phenylethanesulfonamide
CID 146080238
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1,1-difluoromethanesulfonamide
CID 43602905
N-(7-oxaspiro[3.5]nonan-3-yl)-2-phenylethanesulfonamide
CID 122276557
3-(2-phenylethylsulfonylmethyl)azetidine
CID 81198425
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3-fluorobenzenesulfonamide
CID 43602916
N-(3,4-dihydro-2H-chromen-3-yl)-2-phenylethanesulfonamide
CID 110751566
2-phenyl-N-(1-piperidin-3-ylethyl)ethanesulfonamide;hydrochloride
CID 119970304
N-[(4-methylpiperidin-3-yl)methyl]-2-phenylethanesulfonamide
CID 114955845
N-[2-(cyclopentylsulfamoyl)ethyl]-3-phenylpropane-1-sulfonamide
CID 110345821
N-[(3-aminocyclopentyl)methyl]-2-phenylethanesulfonamide
CID 106125625

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-phenylethanesulfonamide?
The IUPAC name of N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-phenylethanesulfonamide (CID 80691949) is N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-phenylethanesulfonamide.
What is the SMILES notation for N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-phenylethanesulfonamide?
The canonical SMILES for N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-phenylethanesulfonamide is O=S(=O)(CCc1ccccc1)NC1CC[C@H]2CNC[C@H]2C1.
What is the InChIKey of N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-phenylethanesulfonamide?
The InChIKey is IZJONTMJGKULEE-QMRHZFGWSA-N. The full InChI is InChI=1S/C16H24N2O2S/c19-21(20,9-8-13-4-2-1-3-5-13)18-16-7-6-14-11-17-12-15(14)10-16/h1-5,14-18H,6-12H2/t14-,15+,16?/m0/s1.
What are the key properties of N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-phenylethanesulfonamide?
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-phenylethanesulfonamide has a molecular weight of 308.45 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-phenylethanesulfonamide is sourced from PubChem (CID 80691949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).