N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-1-pyridin-2-ylmethanesulfonamide

C26H28F2N4O2S — CID 134324594

IUPACN-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-1-pyridin-2-ylmethanesulfonamide
SMILESCCN(C[C@@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C)S(=O)(=O)Cc1ccccn1
InChIInChI=1S/C26H28F2N4O2S/c1-4-32(35(33,34)15-17-8-5-6-13-29-17)16-26-12-11-19(25(26,2)3)18-14-22(30-31-24(18)26)23-20(27)9-7-10-21(23)28/h5-10,13-14,19H,4,11-12,15-16H2,1-3H3/t19-,26-/m0/s1
InChIKeyQFJRGKBVRJPNRI-SIBVEZHUSA-N
MW498.60 g/mol
LogP4.82
Rot. Bonds7

About N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-1-pyridin-2-ylmethanesulfonamide

N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-1-pyridin-2-ylmethanesulfonamide (PubChem CID 134324594) has the molecular formula C26H28F2N4O2S and a molecular weight of 498.60 g/mol. Its IUPAC name is N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-1-pyridin-2-ylmethanesulfonamide.

Molecular Properties

Compound NameN-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-1-pyridin-2-ylmethanesulfonamide
PubChem CID134324594
Molecular FormulaC26H28F2N4O2S
Molecular Weight498.60 g/mol
Exact Mass498.19
IUPAC NameN-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-1-pyridin-2-ylmethanesulfonamide
SMILESCCN(C[C@@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C)S(=O)(=O)Cc1ccccn1
InChIInChI=1S/C26H28F2N4O2S/c1-4-32(35(33,34)15-17-8-5-6-13-29-17)16-26-12-11-19(25(26,2)3)18-14-22(30-31-24(18)26)23-20(27)9-7-10-21(23)28/h5-10,13-14,19H,4,11-12,15-16H2,1-3H3/t19-,26-/m0/s1
InChIKeyQFJRGKBVRJPNRI-SIBVEZHUSA-N
XLogP4.82
TPSA76.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-1-pyridin-2-ylmethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-1-pyridin-2-ylmethanesulfonamide?
The IUPAC name of N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-1-pyridin-2-ylmethanesulfonamide (CID 134324594) is N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-1-pyridin-2-ylmethanesulfonamide.
What is the SMILES notation for N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-1-pyridin-2-ylmethanesulfonamide?
The canonical SMILES for N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-1-pyridin-2-ylmethanesulfonamide is CCN(C[C@@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C)S(=O)(=O)Cc1ccccn1.
What is the InChIKey of N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-1-pyridin-2-ylmethanesulfonamide?
The InChIKey is QFJRGKBVRJPNRI-SIBVEZHUSA-N. The full InChI is InChI=1S/C26H28F2N4O2S/c1-4-32(35(33,34)15-17-8-5-6-13-29-17)16-26-12-11-19(25(26,2)3)18-14-22(30-31-24(18)26)23-20(27)9-7-10-21(23)28/h5-10,13-14,19H,4,11-12,15-16H2,1-3H3/t19-,26-/m0/s1.
What are the key properties of N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-1-pyridin-2-ylmethanesulfonamide?
N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-1-pyridin-2-ylmethanesulfonamide has a molecular weight of 498.60 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-1-pyridin-2-ylmethanesulfonamide is sourced from PubChem (CID 134324594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).