16-(trifluoromethyl)-2λ6-thia-10-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene 2,2-dioxide

C20H10F3NO2S — CID 165170304

IUPAC16-(trifluoromethyl)-2λ6-thia-10-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene 2,2-dioxide
SMILESO=S1(=O)c2ccccc2-c2nccc3c2c1cc1ccc(C(F)(F)F)cc13
InChIInChI=1S/C20H10F3NO2S/c21-20(22,23)12-6-5-11-9-17-18-13(15(11)10-12)7-8-24-19(18)14-3-1-2-4-16(14)27(17,25)26/h1-10H
InChIKeyAUKXSKFNYZPHOJ-UHFFFAOYSA-N
MW385.37 g/mol
LogP5.22
Rot. Bonds

About 16-(trifluoromethyl)-2λ6-thia-10-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene 2,2-dioxide

16-(trifluoromethyl)-2λ6-thia-10-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene 2,2-dioxide (PubChem CID 165170304) has the molecular formula C20H10F3NO2S and a molecular weight of 385.37 g/mol. Its IUPAC name is 16-(trifluoromethyl)-2λ6-thia-10-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene 2,2-dioxide.

Molecular Properties

Compound Name16-(trifluoromethyl)-2λ6-thia-10-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene 2,2-dioxide
PubChem CID165170304
Molecular FormulaC20H10F3NO2S
Molecular Weight385.37 g/mol
Exact Mass385.04
IUPAC Name16-(trifluoromethyl)-2λ6-thia-10-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene 2,2-dioxide
SMILESO=S1(=O)c2ccccc2-c2nccc3c2c1cc1ccc(C(F)(F)F)cc13
InChIInChI=1S/C20H10F3NO2S/c21-20(22,23)12-6-5-11-9-17-18-13(15(11)10-12)7-8-24-19(18)14-3-1-2-4-16(14)27(17,25)26/h1-10H
InChIKeyAUKXSKFNYZPHOJ-UHFFFAOYSA-N
XLogP5.22
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.37
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 16-(trifluoromethyl)-2λ6-thia-10-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene 2,2-dioxide 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 16-(trifluoromethyl)-2λ6-thia-10-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene 2,2-dioxide?
The IUPAC name of 16-(trifluoromethyl)-2λ6-thia-10-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene 2,2-dioxide (CID 165170304) is 16-(trifluoromethyl)-2λ6-thia-10-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene 2,2-dioxide.
What is the SMILES notation for 16-(trifluoromethyl)-2λ6-thia-10-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene 2,2-dioxide?
The canonical SMILES for 16-(trifluoromethyl)-2λ6-thia-10-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene 2,2-dioxide is O=S1(=O)c2ccccc2-c2nccc3c2c1cc1ccc(C(F)(F)F)cc13.
What is the InChIKey of 16-(trifluoromethyl)-2λ6-thia-10-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene 2,2-dioxide?
The InChIKey is AUKXSKFNYZPHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10F3NO2S/c21-20(22,23)12-6-5-11-9-17-18-13(15(11)10-12)7-8-24-19(18)14-3-1-2-4-16(14)27(17,25)26/h1-10H.
What are the key properties of 16-(trifluoromethyl)-2λ6-thia-10-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene 2,2-dioxide?
16-(trifluoromethyl)-2λ6-thia-10-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene 2,2-dioxide has a molecular weight of 385.37 g/mol, XLogP of 5.22, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(trifluoromethyl)-2λ6-thia-10-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene 2,2-dioxide is sourced from PubChem (CID 165170304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).