9-methyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-ol

C21H19F3N2O3S — CID 58258769

IUPAC9-methyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-ol
SMILESCn1c2c(c3cc(S(=O)(=O)c4cccc(C(F)(F)F)c4)cc(O)c31)C1CCC(C2)N1
InChIInChI=1S/C21H19F3N2O3S/c1-26-17-8-12-5-6-16(25-12)19(17)15-9-14(10-18(27)20(15)26)30(28,29)13-4-2-3-11(7-13)21(22,23)24/h2-4,7,9-10,12,16,25,27H,5-6,8H2,1H3
InChIKeyKIQNADMCQROKAV-UHFFFAOYSA-N
MW436.46 g/mol
LogP4.08
Rot. Bonds2

About 9-methyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-ol

9-methyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-ol (PubChem CID 58258769) has the molecular formula C21H19F3N2O3S and a molecular weight of 436.46 g/mol. Its IUPAC name is 9-methyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-ol.

Molecular Properties

Compound Name9-methyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-ol
PubChem CID58258769
Molecular FormulaC21H19F3N2O3S
Molecular Weight436.46 g/mol
Exact Mass436.11
IUPAC Name9-methyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-ol
SMILESCn1c2c(c3cc(S(=O)(=O)c4cccc(C(F)(F)F)c4)cc(O)c31)C1CCC(C2)N1
InChIInChI=1S/C21H19F3N2O3S/c1-26-17-8-12-5-6-16(25-12)19(17)15-9-14(10-18(27)20(15)26)30(28,29)13-4-2-3-11(7-13)21(22,23)24/h2-4,7,9-10,12,16,25,27H,5-6,8H2,1H3
InChIKeyKIQNADMCQROKAV-UHFFFAOYSA-N
XLogP4.08
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 54.08
H-Bond Donors ≤ 52
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 9-methyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-ol?
The IUPAC name of 9-methyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-ol (CID 58258769) is 9-methyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-ol.
What is the SMILES notation for 9-methyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-ol?
The canonical SMILES for 9-methyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-ol is Cn1c2c(c3cc(S(=O)(=O)c4cccc(C(F)(F)F)c4)cc(O)c31)C1CCC(C2)N1.
What is the InChIKey of 9-methyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-ol?
The InChIKey is KIQNADMCQROKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O3S/c1-26-17-8-12-5-6-16(25-12)19(17)15-9-14(10-18(27)20(15)26)30(28,29)13-4-2-3-11(7-13)21(22,23)24/h2-4,7,9-10,12,16,25,27H,5-6,8H2,1H3.
What are the key properties of 9-methyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-ol?
9-methyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-ol has a molecular weight of 436.46 g/mol, XLogP of 4.08, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-ol is sourced from PubChem (CID 58258769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).