8-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene

C18H19N3O2S — CID 146143790

IUPAC8-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
SMILESO=S(=O)(c1ccc2c(c1)CCC2)N1c2ccncc2N2CCC1C2
InChIInChI=1S/C18H19N3O2S/c22-24(23,16-5-4-13-2-1-3-14(13)10-16)21-15-7-9-20(12-15)18-11-19-8-6-17(18)21/h4-6,8,10-11,15H,1-3,7,9,12H2
InChIKeyDGFMSRILVGJXCK-UHFFFAOYSA-N
MW341.44 g/mol
LogP2.36
Rot. Bonds2

About 8-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene

8-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene (PubChem CID 146143790) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 8-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene.

Molecular Properties

Compound Name8-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
PubChem CID146143790
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name8-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
SMILESO=S(=O)(c1ccc2c(c1)CCC2)N1c2ccncc2N2CCC1C2
InChIInChI=1S/C18H19N3O2S/c22-24(23,16-5-4-13-2-1-3-14(13)10-16)21-15-7-9-20(12-15)18-11-19-8-6-17(18)21/h4-6,8,10-11,15H,1-3,7,9,12H2
InChIKeyDGFMSRILVGJXCK-UHFFFAOYSA-N
XLogP2.36
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The IUPAC name of 8-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene (CID 146143790) is 8-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene.
What is the SMILES notation for 8-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The canonical SMILES for 8-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene is O=S(=O)(c1ccc2c(c1)CCC2)N1c2ccncc2N2CCC1C2.
What is the InChIKey of 8-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The InChIKey is DGFMSRILVGJXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c22-24(23,16-5-4-13-2-1-3-14(13)10-16)21-15-7-9-20(12-15)18-11-19-8-6-17(18)21/h4-6,8,10-11,15H,1-3,7,9,12H2.
What are the key properties of 8-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
8-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene has a molecular weight of 341.44 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene is sourced from PubChem (CID 146143790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).