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

C13H22N4O2S — CID 62062084

IUPACN-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1,2-dimethylimidazole-4-sulfonamide
SMILESCc1nc(S(=O)(=O)NC2CC[C@H]3CNC[C@H]3C2)cn1C
InChIInChI=1S/C13H22N4O2S/c1-9-15-13(8-17(9)2)20(18,19)16-12-4-3-10-6-14-7-11(10)5-12/h8,10-12,14,16H,3-7H2,1-2H3/t10-,11+,12?/m0/s1
InChIKeyNTAVPFOIAZZTKF-WIKAKEFZSA-N
MW298.41 g/mol
LogP0.39
Rot. Bonds3

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

N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1,2-dimethylimidazole-4-sulfonamide (PubChem CID 62062084) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1,2-dimethylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1,2-dimethylimidazole-4-sulfonamide
PubChem CID62062084
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC NameN-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1,2-dimethylimidazole-4-sulfonamide
SMILESCc1nc(S(=O)(=O)NC2CC[C@H]3CNC[C@H]3C2)cn1C
InChIInChI=1S/C13H22N4O2S/c1-9-15-13(8-17(9)2)20(18,19)16-12-4-3-10-6-14-7-11(10)5-12/h8,10-12,14,16H,3-7H2,1-2H3/t10-,11+,12?/m0/s1
InChIKeyNTAVPFOIAZZTKF-WIKAKEFZSA-N
XLogP0.39
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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]-1,2-dimethylimidazole-4-sulfonamide?
The IUPAC name of N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1,2-dimethylimidazole-4-sulfonamide (CID 62062084) is N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1,2-dimethylimidazole-4-sulfonamide.
What is the SMILES notation for N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1,2-dimethylimidazole-4-sulfonamide?
The canonical SMILES for N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1,2-dimethylimidazole-4-sulfonamide is Cc1nc(S(=O)(=O)NC2CC[C@H]3CNC[C@H]3C2)cn1C.
What is the InChIKey of N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1,2-dimethylimidazole-4-sulfonamide?
The InChIKey is NTAVPFOIAZZTKF-WIKAKEFZSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-9-15-13(8-17(9)2)20(18,19)16-12-4-3-10-6-14-7-11(10)5-12/h8,10-12,14,16H,3-7H2,1-2H3/t10-,11+,12?/m0/s1.
What are the key properties of N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1,2-dimethylimidazole-4-sulfonamide?
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1,2-dimethylimidazole-4-sulfonamide has a molecular weight of 298.41 g/mol, XLogP of 0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 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]-1,2-dimethylimidazole-4-sulfonamide is sourced from PubChem (CID 62062084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).