4-(difluoromethoxy)-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-ethylbenzenesulfonamide

C27H27F4N3O3S — CID 134324640

IUPAC4-(difluoromethoxy)-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-ethylbenzenesulfonamide
SMILESCCN(C[C@@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C)S(=O)(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C27H27F4N3O3S/c1-4-34(38(35,36)17-10-8-16(9-11-17)37-25(30)31)15-27-13-12-19(26(27,2)3)18-14-22(32-33-24(18)27)23-20(28)6-5-7-21(23)29/h5-11,14,19,25H,4,12-13,15H2,1-3H3/t19-,27-/m0/s1
InChIKeyMYITZYRPJKUUHU-PPHZAIPVSA-N
MW549.59 g/mol
LogP5.89
Rot. Bonds8

About 4-(difluoromethoxy)-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-ethylbenzenesulfonamide

4-(difluoromethoxy)-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-ethylbenzenesulfonamide (PubChem CID 134324640) has the molecular formula C27H27F4N3O3S and a molecular weight of 549.59 g/mol. Its IUPAC name is 4-(difluoromethoxy)-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-ethylbenzenesulfonamide.

Molecular Properties

Compound Name4-(difluoromethoxy)-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-ethylbenzenesulfonamide
PubChem CID134324640
Molecular FormulaC27H27F4N3O3S
Molecular Weight549.59 g/mol
Exact Mass549.17
IUPAC Name4-(difluoromethoxy)-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-ethylbenzenesulfonamide
SMILESCCN(C[C@@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C)S(=O)(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C27H27F4N3O3S/c1-4-34(38(35,36)17-10-8-16(9-11-17)37-25(30)31)15-27-13-12-19(26(27,2)3)18-14-22(32-33-24(18)27)23-20(28)6-5-7-21(23)29/h5-11,14,19,25H,4,12-13,15H2,1-3H3/t19-,27-/m0/s1
InChIKeyMYITZYRPJKUUHU-PPHZAIPVSA-N
XLogP5.89
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.59
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(difluoromethoxy)-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-ethylbenzenesulfonamide with MolForge

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Related Compounds

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-2,6-difluorobenzenesulfonamide
CID 134324588
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-1,3,5-trimethylpyrazole-4-sulfonamide
CID 122683470
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
(1S,8R)-5-(2,6-difluorophenyl)-1-(isocyanomethyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 140845490
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-methyl-6-oxopyridazine-3-carboxamide
CID 134324673
(3-amino-1H-1,2,4-triazol-5-yl)-[[(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-ethylamino]methanol
CID 138612277
4-[3-[[(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-ethylamino]-3-oxopropyl]piperazine-1-carboxamide
CID 134324618
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]-2-(3,3-dimethylbut-1-en-2-ylimino)-N-ethylpropanamide
CID 145182927
2-[[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methoxy]-5-methyl-1,3,4-oxadiazole
CID 118044896
(1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-amine
CID 122683453
2-bromo-1-[(1R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]ethanone
CID 122683680
(2R)-2-[[(1R,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one
CID 134262474

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-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-ethylbenzenesulfonamide?
The IUPAC name of 4-(difluoromethoxy)-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-ethylbenzenesulfonamide (CID 134324640) is 4-(difluoromethoxy)-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-ethylbenzenesulfonamide.
What is the SMILES notation for 4-(difluoromethoxy)-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-ethylbenzenesulfonamide?
The canonical SMILES for 4-(difluoromethoxy)-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-ethylbenzenesulfonamide is CCN(C[C@@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C)S(=O)(=O)c1ccc(OC(F)F)cc1.
What is the InChIKey of 4-(difluoromethoxy)-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-ethylbenzenesulfonamide?
The InChIKey is MYITZYRPJKUUHU-PPHZAIPVSA-N. The full InChI is InChI=1S/C27H27F4N3O3S/c1-4-34(38(35,36)17-10-8-16(9-11-17)37-25(30)31)15-27-13-12-19(26(27,2)3)18-14-22(32-33-24(18)27)23-20(28)6-5-7-21(23)29/h5-11,14,19,25H,4,12-13,15H2,1-3H3/t19-,27-/m0/s1.
What are the key properties of 4-(difluoromethoxy)-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-ethylbenzenesulfonamide?
4-(difluoromethoxy)-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-ethylbenzenesulfonamide has a molecular weight of 549.59 g/mol, XLogP of 5.89, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-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-ethylbenzenesulfonamide is sourced from PubChem (CID 134324640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).