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

C22H21F3N2O3S — CID 67085507

IUPAC7,9-dimethyl-5-[3-(trifluoromethoxy)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
SMILESCc1cc(S(=O)(=O)c2cccc(OC(F)(F)F)c2)cc2c3c(n(C)c12)CC1CCC3N1
InChIInChI=1S/C22H21F3N2O3S/c1-12-8-16(31(28,29)15-5-3-4-14(10-15)30-22(23,24)25)11-17-20-18-7-6-13(26-18)9-19(20)27(2)21(12)17/h3-5,8,10-11,13,18,26H,6-7,9H2,1-2H3
InChIKeyWOIUNXWLAHJGPB-UHFFFAOYSA-N
MW450.48 g/mol
LogP4.57
Rot. Bonds3

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

7,9-dimethyl-5-[3-(trifluoromethoxy)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene (PubChem CID 67085507) has the molecular formula C22H21F3N2O3S and a molecular weight of 450.48 g/mol. Its IUPAC name is 7,9-dimethyl-5-[3-(trifluoromethoxy)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene.

Molecular Properties

Compound Name7,9-dimethyl-5-[3-(trifluoromethoxy)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
PubChem CID67085507
Molecular FormulaC22H21F3N2O3S
Molecular Weight450.48 g/mol
Exact Mass450.12
IUPAC Name7,9-dimethyl-5-[3-(trifluoromethoxy)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
SMILESCc1cc(S(=O)(=O)c2cccc(OC(F)(F)F)c2)cc2c3c(n(C)c12)CC1CCC3N1
InChIInChI=1S/C22H21F3N2O3S/c1-12-8-16(31(28,29)15-5-3-4-14(10-15)30-22(23,24)25)11-17-20-18-7-6-13(26-18)9-19(20)27(2)21(12)17/h3-5,8,10-11,13,18,26H,6-7,9H2,1-2H3
InChIKeyWOIUNXWLAHJGPB-UHFFFAOYSA-N
XLogP4.57
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 54.57
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 7,9-dimethyl-5-[3-(trifluoromethoxy)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
The IUPAC name of 7,9-dimethyl-5-[3-(trifluoromethoxy)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene (CID 67085507) is 7,9-dimethyl-5-[3-(trifluoromethoxy)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene.
What is the SMILES notation for 7,9-dimethyl-5-[3-(trifluoromethoxy)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
The canonical SMILES for 7,9-dimethyl-5-[3-(trifluoromethoxy)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene is Cc1cc(S(=O)(=O)c2cccc(OC(F)(F)F)c2)cc2c3c(n(C)c12)CC1CCC3N1.
What is the InChIKey of 7,9-dimethyl-5-[3-(trifluoromethoxy)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
The InChIKey is WOIUNXWLAHJGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O3S/c1-12-8-16(31(28,29)15-5-3-4-14(10-15)30-22(23,24)25)11-17-20-18-7-6-13(26-18)9-19(20)27(2)21(12)17/h3-5,8,10-11,13,18,26H,6-7,9H2,1-2H3.
What are the key properties of 7,9-dimethyl-5-[3-(trifluoromethoxy)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
7,9-dimethyl-5-[3-(trifluoromethoxy)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene has a molecular weight of 450.48 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-dimethyl-5-[3-(trifluoromethoxy)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene is sourced from PubChem (CID 67085507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).