[4-amino-8-(benzenesulfonyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl] trifluoromethanesulfonate

C17H11F3N4O5S2 — CID 89120761

IUPAC[4-amino-8-(benzenesulfonyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl] trifluoromethanesulfonate
SMILESNc1ncc2c(c1OS(=O)(=O)C(F)(F)F)c1cccnc1n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H11F3N4O5S2/c18-17(19,20)31(27,28)29-14-13-11-7-4-8-22-16(11)24(12(13)9-23-15(14)21)30(25,26)10-5-2-1-3-6-10/h1-9H,(H2,21,23)
InChIKeyLCVXGZHCNNNCPM-UHFFFAOYSA-N
MW472.43 g/mol
LogP2.63
Rot. Bonds4

About [4-amino-8-(benzenesulfonyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl] trifluoromethanesulfonate

[4-amino-8-(benzenesulfonyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl] trifluoromethanesulfonate (PubChem CID 89120761) has the molecular formula C17H11F3N4O5S2 and a molecular weight of 472.43 g/mol. Its IUPAC name is [4-amino-8-(benzenesulfonyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-amino-8-(benzenesulfonyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl] trifluoromethanesulfonate
PubChem CID89120761
Molecular FormulaC17H11F3N4O5S2
Molecular Weight472.43 g/mol
Exact Mass472.01
IUPAC Name[4-amino-8-(benzenesulfonyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl] trifluoromethanesulfonate
SMILESNc1ncc2c(c1OS(=O)(=O)C(F)(F)F)c1cccnc1n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H11F3N4O5S2/c18-17(19,20)31(27,28)29-14-13-11-7-4-8-22-16(11)24(12(13)9-23-15(14)21)30(25,26)10-5-2-1-3-6-10/h1-9H,(H2,21,23)
InChIKeyLCVXGZHCNNNCPM-UHFFFAOYSA-N
XLogP2.63
TPSA134.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.43
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [4-amino-8-(benzenesulfonyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl] trifluoromethanesulfonate with MolForge

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Related Compounds

[8-(benzenesulfonyl)-4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl] trifluoromethanesulfonate
CID 58266643
[8-(trifluoromethylsulfonyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl] trifluoromethanesulfonate
CID 86655587
4-amino-8-(benzenesulfonyl)-12-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-ol
CID 70942325
2-[9-(benzenesulfonyl)pyrido[2,3-b]indol-6-yl]ethanamine
CID 58514526
8-(benzenesulfonyl)-3-[(1-ethylpiperidin-4-yl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
CID 58266442
methyl 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carboxylate
CID 15866752
[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]boronic acid
CID 57416458
benzyl 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carboxylate
CID 15866758
ethyl 2-oxo-1-phenylmethoxy-4-(trifluoromethylsulfonyloxy)-1,8-naphthyridine-3-carboxylate
CID 86639640
methyl 9-(benzenesulfonyl)-5,6,7,8-tetrahydropyrido[2,3-b]indole-8-carboxylate
CID 46912078
(10-chloroanthracen-9-yl) trifluoromethanesulfonate
CID 118536165
(5-bromo-7-methylquinolin-6-yl) trifluoromethanesulfonate
CID 86691979

Frequently Asked Questions

What is the IUPAC name of [4-amino-8-(benzenesulfonyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl] trifluoromethanesulfonate?
The IUPAC name of [4-amino-8-(benzenesulfonyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl] trifluoromethanesulfonate (CID 89120761) is [4-amino-8-(benzenesulfonyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-amino-8-(benzenesulfonyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-amino-8-(benzenesulfonyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl] trifluoromethanesulfonate is Nc1ncc2c(c1OS(=O)(=O)C(F)(F)F)c1cccnc1n2S(=O)(=O)c1ccccc1.
What is the InChIKey of [4-amino-8-(benzenesulfonyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl] trifluoromethanesulfonate?
The InChIKey is LCVXGZHCNNNCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N4O5S2/c18-17(19,20)31(27,28)29-14-13-11-7-4-8-22-16(11)24(12(13)9-23-15(14)21)30(25,26)10-5-2-1-3-6-10/h1-9H,(H2,21,23).
What are the key properties of [4-amino-8-(benzenesulfonyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl] trifluoromethanesulfonate?
[4-amino-8-(benzenesulfonyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl] trifluoromethanesulfonate has a molecular weight of 472.43 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-8-(benzenesulfonyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 89120761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).