5-(benzenesulfonyl)-9-methyl-7-(trifluoromethoxy)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene

C21H19F3N2O3S — CID 58258773

IUPAC5-(benzenesulfonyl)-9-methyl-7-(trifluoromethoxy)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
SMILESCn1c2c(c3cc(S(=O)(=O)c4ccccc4)cc(OC(F)(F)F)c31)C1CCC(C2)N1
InChIInChI=1S/C21H19F3N2O3S/c1-26-17-9-12-7-8-16(25-12)19(17)15-10-14(11-18(20(15)26)29-21(22,23)24)30(27,28)13-5-3-2-4-6-13/h2-6,10-12,16,25H,7-9H2,1H3
InChIKeyKGVYAYXGQMFKGZ-UHFFFAOYSA-N
MW436.46 g/mol
LogP4.26
Rot. Bonds3

About 5-(benzenesulfonyl)-9-methyl-7-(trifluoromethoxy)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene

5-(benzenesulfonyl)-9-methyl-7-(trifluoromethoxy)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene (PubChem CID 58258773) has the molecular formula C21H19F3N2O3S and a molecular weight of 436.46 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-9-methyl-7-(trifluoromethoxy)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene.

Molecular Properties

Compound Name5-(benzenesulfonyl)-9-methyl-7-(trifluoromethoxy)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
PubChem CID58258773
Molecular FormulaC21H19F3N2O3S
Molecular Weight436.46 g/mol
Exact Mass436.11
IUPAC Name5-(benzenesulfonyl)-9-methyl-7-(trifluoromethoxy)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
SMILESCn1c2c(c3cc(S(=O)(=O)c4ccccc4)cc(OC(F)(F)F)c31)C1CCC(C2)N1
InChIInChI=1S/C21H19F3N2O3S/c1-26-17-9-12-7-8-16(25-12)19(17)15-10-14(11-18(20(15)26)29-21(22,23)24)30(27,28)13-5-3-2-4-6-13/h2-6,10-12,16,25H,7-9H2,1H3
InChIKeyKGVYAYXGQMFKGZ-UHFFFAOYSA-N
XLogP4.26
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-9-methyl-7-(trifluoromethoxy)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
The IUPAC name of 5-(benzenesulfonyl)-9-methyl-7-(trifluoromethoxy)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene (CID 58258773) is 5-(benzenesulfonyl)-9-methyl-7-(trifluoromethoxy)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene.
What is the SMILES notation for 5-(benzenesulfonyl)-9-methyl-7-(trifluoromethoxy)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
The canonical SMILES for 5-(benzenesulfonyl)-9-methyl-7-(trifluoromethoxy)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene is Cn1c2c(c3cc(S(=O)(=O)c4ccccc4)cc(OC(F)(F)F)c31)C1CCC(C2)N1.
What is the InChIKey of 5-(benzenesulfonyl)-9-methyl-7-(trifluoromethoxy)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
The InChIKey is KGVYAYXGQMFKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O3S/c1-26-17-9-12-7-8-16(25-12)19(17)15-10-14(11-18(20(15)26)29-21(22,23)24)30(27,28)13-5-3-2-4-6-13/h2-6,10-12,16,25H,7-9H2,1H3.
What are the key properties of 5-(benzenesulfonyl)-9-methyl-7-(trifluoromethoxy)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
5-(benzenesulfonyl)-9-methyl-7-(trifluoromethoxy)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene has a molecular weight of 436.46 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-9-methyl-7-(trifluoromethoxy)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene is sourced from PubChem (CID 58258773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).