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

C14H20N2O2S — CID 43602911

IUPACN-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]benzenesulfonamide
SMILESO=S(=O)(NC1CC[C@H]2CNC[C@H]2C1)c1ccccc1
InChIInChI=1S/C14H20N2O2S/c17-19(18,14-4-2-1-3-5-14)16-13-7-6-11-9-15-10-12(11)8-13/h1-5,11-13,15-16H,6-10H2/t11-,12+,13?/m0/s1
InChIKeyVRHCGKLXRGUZHV-LAGVYOHYSA-N
MW280.39 g/mol
LogP1.35
Rot. Bonds3

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

N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]benzenesulfonamide (PubChem CID 43602911) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]benzenesulfonamide
PubChem CID43602911
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC NameN-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]benzenesulfonamide
SMILESO=S(=O)(NC1CC[C@H]2CNC[C@H]2C1)c1ccccc1
InChIInChI=1S/C14H20N2O2S/c17-19(18,14-4-2-1-3-5-14)16-13-7-6-11-9-15-10-12(11)8-13/h1-5,11-13,15-16H,6-10H2/t11-,12+,13?/m0/s1
InChIKeyVRHCGKLXRGUZHV-LAGVYOHYSA-N
XLogP1.35
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 51.35
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]-3-fluorobenzenesulfonamide
CID 43602916
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1-phenylmethanesulfonamide
CID 43602919
N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide
CID 79685431
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-phenylethanesulfonamide
CID 80691949
N-[4-(methylamino)cyclohexyl]benzenesulfonamide
CID 43653533
N-(8-azabicyclo[3.2.1]octan-3-yl)benzenesulfonamide
CID 61231401
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1,1-difluoromethanesulfonamide
CID 43602905
N-cyclopropyl-4-phenylbenzenesulfonamide
CID 110757630
3-(benzenesulfonamido)cyclohexane-1-carboxylic acid
CID 55145960
N-[(3S)-1,1-dioxothiolan-3-yl]benzenesulfonamide
CID 2407943
N-(oxan-3-yl)benzenesulfonamide
CID 63613851
N-(1,2-dimethylpiperidin-4-yl)benzenesulfonamide
CID 79032927

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]benzenesulfonamide?
The IUPAC name of N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]benzenesulfonamide (CID 43602911) is N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]benzenesulfonamide.
What is the SMILES notation for N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]benzenesulfonamide?
The canonical SMILES for N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]benzenesulfonamide is O=S(=O)(NC1CC[C@H]2CNC[C@H]2C1)c1ccccc1.
What is the InChIKey of N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]benzenesulfonamide?
The InChIKey is VRHCGKLXRGUZHV-LAGVYOHYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c17-19(18,14-4-2-1-3-5-14)16-13-7-6-11-9-15-10-12(11)8-13/h1-5,11-13,15-16H,6-10H2/t11-,12+,13?/m0/s1.
What are the key properties of N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]benzenesulfonamide?
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]benzenesulfonamide has a molecular weight of 280.39 g/mol, XLogP of 1.35, 3 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]benzenesulfonamide is sourced from PubChem (CID 43602911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).