[4-(20-thia-3,10-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-11-yl)phenyl] trifluoromethanesulfonate

C24H13F3N2O3S2 — CID 156501468

IUPAC[4-(20-thia-3,10-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-11-yl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(-c2cc3c4ccccc4sc3c3nc4ccccc4n23)cc1)C(F)(F)F
InChIInChI=1S/C24H13F3N2O3S2/c25-24(26,27)34(30,31)32-15-11-9-14(10-12-15)20-13-17-16-5-1-4-8-21(16)33-22(17)23-28-18-6-2-3-7-19(18)29(20)23/h1-13H
InChIKeyHMIRDQXCKAYKBZ-UHFFFAOYSA-N
MW498.51 g/mol
LogP6.75
Rot. Bonds3

About [4-(20-thia-3,10-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-11-yl)phenyl] trifluoromethanesulfonate

[4-(20-thia-3,10-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-11-yl)phenyl] trifluoromethanesulfonate (PubChem CID 156501468) has the molecular formula C24H13F3N2O3S2 and a molecular weight of 498.51 g/mol. Its IUPAC name is [4-(20-thia-3,10-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-11-yl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(20-thia-3,10-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-11-yl)phenyl] trifluoromethanesulfonate
PubChem CID156501468
Molecular FormulaC24H13F3N2O3S2
Molecular Weight498.51 g/mol
Exact Mass498.03
IUPAC Name[4-(20-thia-3,10-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-11-yl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(-c2cc3c4ccccc4sc3c3nc4ccccc4n23)cc1)C(F)(F)F
InChIInChI=1S/C24H13F3N2O3S2/c25-24(26,27)34(30,31)32-15-11-9-14(10-12-15)20-13-17-16-5-1-4-8-21(16)33-22(17)23-28-18-6-2-3-7-19(18)29(20)23/h1-13H
InChIKeyHMIRDQXCKAYKBZ-UHFFFAOYSA-N
XLogP6.75
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.51
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-(20-thia-3,10-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-11-yl)phenyl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(20-thia-3,10-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-11-yl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-(20-thia-3,10-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-11-yl)phenyl] trifluoromethanesulfonate (CID 156501468) is [4-(20-thia-3,10-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-11-yl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(20-thia-3,10-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-11-yl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-(20-thia-3,10-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-11-yl)phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc(-c2cc3c4ccccc4sc3c3nc4ccccc4n23)cc1)C(F)(F)F.
What is the InChIKey of [4-(20-thia-3,10-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-11-yl)phenyl] trifluoromethanesulfonate?
The InChIKey is HMIRDQXCKAYKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13F3N2O3S2/c25-24(26,27)34(30,31)32-15-11-9-14(10-12-15)20-13-17-16-5-1-4-8-21(16)33-22(17)23-28-18-6-2-3-7-19(18)29(20)23/h1-13H.
What are the key properties of [4-(20-thia-3,10-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-11-yl)phenyl] trifluoromethanesulfonate?
[4-(20-thia-3,10-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-11-yl)phenyl] trifluoromethanesulfonate has a molecular weight of 498.51 g/mol, XLogP of 6.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(20-thia-3,10-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-11-yl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 156501468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).