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

C14H19FN2O2S — CID 43602916

IUPACN-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3-fluorobenzenesulfonamide
SMILESO=S(=O)(NC1CC[C@H]2CNC[C@H]2C1)c1cccc(F)c1
InChIInChI=1S/C14H19FN2O2S/c15-12-2-1-3-14(7-12)20(18,19)17-13-5-4-10-8-16-9-11(10)6-13/h1-3,7,10-11,13,16-17H,4-6,8-9H2/t10-,11+,13?/m0/s1
InChIKeyVCVCMSJSNJRCTA-VUDPYIQVSA-N
MW298.38 g/mol
LogP1.49
Rot. Bonds3

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

N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3-fluorobenzenesulfonamide (PubChem CID 43602916) has the molecular formula C14H19FN2O2S and a molecular weight of 298.38 g/mol. Its IUPAC name is N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3-fluorobenzenesulfonamide
PubChem CID43602916
Molecular FormulaC14H19FN2O2S
Molecular Weight298.38 g/mol
Exact Mass298.12
IUPAC NameN-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3-fluorobenzenesulfonamide
SMILESO=S(=O)(NC1CC[C@H]2CNC[C@H]2C1)c1cccc(F)c1
InChIInChI=1S/C14H19FN2O2S/c15-12-2-1-3-14(7-12)20(18,19)17-13-5-4-10-8-16-9-11(10)6-13/h1-3,7,10-11,13,16-17H,4-6,8-9H2/t10-,11+,13?/m0/s1
InChIKeyVCVCMSJSNJRCTA-VUDPYIQVSA-N
XLogP1.49
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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]-3-fluorobenzenesulfonamide?
The IUPAC name of N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3-fluorobenzenesulfonamide (CID 43602916) is N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3-fluorobenzenesulfonamide is O=S(=O)(NC1CC[C@H]2CNC[C@H]2C1)c1cccc(F)c1.
What is the InChIKey of N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3-fluorobenzenesulfonamide?
The InChIKey is VCVCMSJSNJRCTA-VUDPYIQVSA-N. The full InChI is InChI=1S/C14H19FN2O2S/c15-12-2-1-3-14(7-12)20(18,19)17-13-5-4-10-8-16-9-11(10)6-13/h1-3,7,10-11,13,16-17H,4-6,8-9H2/t10-,11+,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]-3-fluorobenzenesulfonamide?
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3-fluorobenzenesulfonamide has a molecular weight of 298.38 g/mol, XLogP of 1.49, 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]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 43602916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).