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

C9H16F2N2O2S — CID 43602905

IUPACN-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1,1-difluoromethanesulfonamide
SMILESO=S(=O)(NC1CC[C@H]2CNC[C@H]2C1)C(F)F
InChIInChI=1S/C9H16F2N2O2S/c10-9(11)16(14,15)13-8-2-1-6-4-12-5-7(6)3-8/h6-9,12-13H,1-5H2/t6-,7+,8?/m0/s1
InChIKeyJKPZNLBARSDYBX-KJFJCRTCSA-N
MW254.30 g/mol
LogP0.52
Rot. Bonds3

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

N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1,1-difluoromethanesulfonamide (PubChem CID 43602905) has the molecular formula C9H16F2N2O2S and a molecular weight of 254.30 g/mol. Its IUPAC name is N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1,1-difluoromethanesulfonamide.

Molecular Properties

Compound NameN-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1,1-difluoromethanesulfonamide
PubChem CID43602905
Molecular FormulaC9H16F2N2O2S
Molecular Weight254.30 g/mol
Exact Mass254.09
IUPAC NameN-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1,1-difluoromethanesulfonamide
SMILESO=S(=O)(NC1CC[C@H]2CNC[C@H]2C1)C(F)F
InChIInChI=1S/C9H16F2N2O2S/c10-9(11)16(14,15)13-8-2-1-6-4-12-5-7(6)3-8/h6-9,12-13H,1-5H2/t6-,7+,8?/m0/s1
InChIKeyJKPZNLBARSDYBX-KJFJCRTCSA-N
XLogP0.52
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 50.52
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]-1,1-difluoromethanesulfonamide?
The IUPAC name of N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1,1-difluoromethanesulfonamide (CID 43602905) is N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1,1-difluoromethanesulfonamide.
What is the SMILES notation for N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1,1-difluoromethanesulfonamide?
The canonical SMILES for N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1,1-difluoromethanesulfonamide is O=S(=O)(NC1CC[C@H]2CNC[C@H]2C1)C(F)F.
What is the InChIKey of N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1,1-difluoromethanesulfonamide?
The InChIKey is JKPZNLBARSDYBX-KJFJCRTCSA-N. The full InChI is InChI=1S/C9H16F2N2O2S/c10-9(11)16(14,15)13-8-2-1-6-4-12-5-7(6)3-8/h6-9,12-13H,1-5H2/t6-,7+,8?/m0/s1.
What are the key properties of N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1,1-difluoromethanesulfonamide?
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1,1-difluoromethanesulfonamide has a molecular weight of 254.30 g/mol, XLogP of 0.52, 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]-1,1-difluoromethanesulfonamide is sourced from PubChem (CID 43602905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).