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

C21H20ClF3N2O3S — CID 72837020

IUPAC5-(benzenesulfonyl)-9-methyl-7-(trifluoromethoxy)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride
SMILESCl.Cn1c2c(c3cc(S(=O)(=O)c4ccccc4)cc(OC(F)(F)F)c31)C1CCC(C2)N1
InChIInChI=1S/C21H19F3N2O3S.ClH/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;1H
InChIKeyBSJYQMNIQKHULE-UHFFFAOYSA-N
MW472.92 g/mol
LogP4.68
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;hydrochloride

5-(benzenesulfonyl)-9-methyl-7-(trifluoromethoxy)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride (PubChem CID 72837020) has the molecular formula C21H20ClF3N2O3S and a molecular weight of 472.92 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;hydrochloride.

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;hydrochloride
PubChem CID72837020
Molecular FormulaC21H20ClF3N2O3S
Molecular Weight472.92 g/mol
Exact Mass472.08
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;hydrochloride
SMILESCl.Cn1c2c(c3cc(S(=O)(=O)c4ccccc4)cc(OC(F)(F)F)c31)C1CCC(C2)N1
InChIInChI=1S/C21H19F3N2O3S.ClH/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;1H
InChIKeyBSJYQMNIQKHULE-UHFFFAOYSA-N
XLogP4.68
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.92
LogP ≤ 54.68
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;hydrochloride?
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;hydrochloride (CID 72837020) 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;hydrochloride.
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;hydrochloride?
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;hydrochloride is Cl.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;hydrochloride?
The InChIKey is BSJYQMNIQKHULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O3S.ClH/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;1H.
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;hydrochloride?
5-(benzenesulfonyl)-9-methyl-7-(trifluoromethoxy)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride has a molecular weight of 472.92 g/mol, XLogP of 4.68, 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;hydrochloride is sourced from PubChem (CID 72837020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).