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-phenylmethanesulfonamide

C27H29F2N3O2S — CID 134324642

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-phenylmethanesulfonamide
SMILESCCN(C[C@@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C27H29F2N3O2S/c1-4-32(35(33,34)16-18-9-6-5-7-10-18)17-27-14-13-20(26(27,2)3)19-15-23(30-31-25(19)27)24-21(28)11-8-12-22(24)29/h5-12,15,20H,4,13-14,16-17H2,1-3H3/t20-,27-/m0/s1
InChIKeyCAFFDGZBKSPCIS-DCFHFQCYSA-N
MW497.61 g/mol
LogP5.43
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-phenylmethanesulfonamide

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-phenylmethanesulfonamide (PubChem CID 134324642) has the molecular formula C27H29F2N3O2S and a molecular weight of 497.61 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-phenylmethanesulfonamide.

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-phenylmethanesulfonamide
PubChem CID134324642
Molecular FormulaC27H29F2N3O2S
Molecular Weight497.61 g/mol
Exact Mass497.19
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-phenylmethanesulfonamide
SMILESCCN(C[C@@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C27H29F2N3O2S/c1-4-32(35(33,34)16-18-9-6-5-7-10-18)17-27-14-13-20(26(27,2)3)19-15-23(30-31-25(19)27)24-21(28)11-8-12-22(24)29/h5-12,15,20H,4,13-14,16-17H2,1-3H3/t20-,27-/m0/s1
InChIKeyCAFFDGZBKSPCIS-DCFHFQCYSA-N
XLogP5.43
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.61
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-phenylmethanesulfonamide 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-phenylmethanesulfonamide?
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-phenylmethanesulfonamide (CID 134324642) 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-phenylmethanesulfonamide.
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-phenylmethanesulfonamide?
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-phenylmethanesulfonamide is CCN(C[C@@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C)S(=O)(=O)Cc1ccccc1.
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-phenylmethanesulfonamide?
The InChIKey is CAFFDGZBKSPCIS-DCFHFQCYSA-N. The full InChI is InChI=1S/C27H29F2N3O2S/c1-4-32(35(33,34)16-18-9-6-5-7-10-18)17-27-14-13-20(26(27,2)3)19-15-23(30-31-25(19)27)24-21(28)11-8-12-22(24)29/h5-12,15,20H,4,13-14,16-17H2,1-3H3/t20-,27-/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-phenylmethanesulfonamide?
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-phenylmethanesulfonamide has a molecular weight of 497.61 g/mol, XLogP of 5.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 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-phenylmethanesulfonamide is sourced from PubChem (CID 134324642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).