[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

C18H9F3N4O5S2 — CID 58266643

IUPAC[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
SMILESN#Cc1ncc2c(c1OS(=O)(=O)C(F)(F)F)c1cccnc1n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H9F3N4O5S2/c19-18(20,21)32(28,29)30-16-13(9-22)24-10-14-15(16)12-7-4-8-23-17(12)25(14)31(26,27)11-5-2-1-3-6-11/h1-8,10H
InChIKeyFEBLRVOHKYKNQH-UHFFFAOYSA-N
MW482.42 g/mol
LogP2.92
Rot. Bonds4

About [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

[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 (PubChem CID 58266643) has the molecular formula C18H9F3N4O5S2 and a molecular weight of 482.42 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID58266643
Molecular FormulaC18H9F3N4O5S2
Molecular Weight482.42 g/mol
Exact Mass482.00
IUPAC Name[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
SMILESN#Cc1ncc2c(c1OS(=O)(=O)C(F)(F)F)c1cccnc1n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H9F3N4O5S2/c19-18(20,21)32(28,29)30-16-13(9-22)24-10-14-15(16)12-7-4-8-23-17(12)25(14)31(26,27)11-5-2-1-3-6-11/h1-8,10H
InChIKeyFEBLRVOHKYKNQH-UHFFFAOYSA-N
XLogP2.92
TPSA132.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.42
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[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
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
8-(benzenesulfonyl)-12-bromo-3-cyclohexyloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
CID 58365192
[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
2-[9-(benzenesulfonyl)pyrido[2,3-b]indol-6-yl]ethanamine
CID 58514526
1-benzoylpyrazolo[3,4-b]pyridine-3-carbonitrile
CID 162671818
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
3-cyano-4-methoxy-2-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylic acid
CID 141020632
1-(benzenesulfonyl)-2-methylindole-3-carbonitrile
CID 139071665
methyl 9-(benzenesulfonyl)-5,6,7,8-tetrahydropyrido[2,3-b]indole-8-carboxylate
CID 46912078
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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is N#Cc1ncc2c(c1OS(=O)(=O)C(F)(F)F)c1cccnc1n2S(=O)(=O)c1ccccc1.
What is the InChIKey of [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?
The InChIKey is FEBLRVOHKYKNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F3N4O5S2/c19-18(20,21)32(28,29)30-16-13(9-22)24-10-14-15(16)12-7-4-8-23-17(12)25(14)31(26,27)11-5-2-1-3-6-11/h1-8,10H.
What are the key properties of [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?
[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 has a molecular weight of 482.42 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 58266643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).