15-(4-methylphenyl)sulfonyl-11-phenyl-13-[4-(trifluoromethyl)phenyl]-12,15-diazapentacyclo[10.9.0.02,9.03,8.016,21]henicosa-3,5,7,10,13,16,18,20-octaene

C39H29F3N2O2S — CID 177426412

IUPAC15-(4-methylphenyl)sulfonyl-11-phenyl-13-[4-(trifluoromethyl)phenyl]-12,15-diazapentacyclo[10.9.0.02,9.03,8.016,21]henicosa-3,5,7,10,13,16,18,20-octaene
SMILESCc1ccc(S(=O)(=O)N2C=C(c3ccc(C(F)(F)F)cc3)N3C(c4ccccc4)=CC4c5ccccc5C4C3c3ccccc32)cc1
InChIInChI=1S/C39H29F3N2O2S/c1-25-15-21-29(22-16-25)47(45,46)43-24-36(27-17-19-28(20-18-27)39(40,41)42)44-35(26-9-3-2-4-10-26)23-33-30-11-5-6-12-31(30)37(33)38(44)32-13-7-8-14-34(32)43/h2-24,33,37-38H,1H3
InChIKeyVADQXVBHQOIIQH-UHFFFAOYSA-N
MW646.73 g/mol
LogP9.50
Rot. Bonds4

About 15-(4-methylphenyl)sulfonyl-11-phenyl-13-[4-(trifluoromethyl)phenyl]-12,15-diazapentacyclo[10.9.0.02,9.03,8.016,21]henicosa-3,5,7,10,13,16,18,20-octaene

15-(4-methylphenyl)sulfonyl-11-phenyl-13-[4-(trifluoromethyl)phenyl]-12,15-diazapentacyclo[10.9.0.02,9.03,8.016,21]henicosa-3,5,7,10,13,16,18,20-octaene (PubChem CID 177426412) has the molecular formula C39H29F3N2O2S and a molecular weight of 646.73 g/mol. Its IUPAC name is 15-(4-methylphenyl)sulfonyl-11-phenyl-13-[4-(trifluoromethyl)phenyl]-12,15-diazapentacyclo[10.9.0.02,9.03,8.016,21]henicosa-3,5,7,10,13,16,18,20-octaene.

Molecular Properties

Compound Name15-(4-methylphenyl)sulfonyl-11-phenyl-13-[4-(trifluoromethyl)phenyl]-12,15-diazapentacyclo[10.9.0.02,9.03,8.016,21]henicosa-3,5,7,10,13,16,18,20-octaene
PubChem CID177426412
Molecular FormulaC39H29F3N2O2S
Molecular Weight646.73 g/mol
Exact Mass646.19
IUPAC Name15-(4-methylphenyl)sulfonyl-11-phenyl-13-[4-(trifluoromethyl)phenyl]-12,15-diazapentacyclo[10.9.0.02,9.03,8.016,21]henicosa-3,5,7,10,13,16,18,20-octaene
SMILESCc1ccc(S(=O)(=O)N2C=C(c3ccc(C(F)(F)F)cc3)N3C(c4ccccc4)=CC4c5ccccc5C4C3c3ccccc32)cc1
InChIInChI=1S/C39H29F3N2O2S/c1-25-15-21-29(22-16-25)47(45,46)43-24-36(27-17-19-28(20-18-27)39(40,41)42)44-35(26-9-3-2-4-10-26)23-33-30-11-5-6-12-31(30)37(33)38(44)32-13-7-8-14-34(32)43/h2-24,33,37-38H,1H3
InChIKeyVADQXVBHQOIIQH-UHFFFAOYSA-N
XLogP9.50
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.73
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 15-(4-methylphenyl)sulfonyl-11-phenyl-13-[4-(trifluoromethyl)phenyl]-12,15-diazapentacyclo[10.9.0.02,9.03,8.016,21]henicosa-3,5,7,10,13,16,18,20-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-(4-methylphenyl)sulfonyl-11-phenyl-13-[4-(trifluoromethyl)phenyl]-12,15-diazapentacyclo[10.9.0.02,9.03,8.016,21]henicosa-3,5,7,10,13,16,18,20-octaene?
The IUPAC name of 15-(4-methylphenyl)sulfonyl-11-phenyl-13-[4-(trifluoromethyl)phenyl]-12,15-diazapentacyclo[10.9.0.02,9.03,8.016,21]henicosa-3,5,7,10,13,16,18,20-octaene (CID 177426412) is 15-(4-methylphenyl)sulfonyl-11-phenyl-13-[4-(trifluoromethyl)phenyl]-12,15-diazapentacyclo[10.9.0.02,9.03,8.016,21]henicosa-3,5,7,10,13,16,18,20-octaene.
What is the SMILES notation for 15-(4-methylphenyl)sulfonyl-11-phenyl-13-[4-(trifluoromethyl)phenyl]-12,15-diazapentacyclo[10.9.0.02,9.03,8.016,21]henicosa-3,5,7,10,13,16,18,20-octaene?
The canonical SMILES for 15-(4-methylphenyl)sulfonyl-11-phenyl-13-[4-(trifluoromethyl)phenyl]-12,15-diazapentacyclo[10.9.0.02,9.03,8.016,21]henicosa-3,5,7,10,13,16,18,20-octaene is Cc1ccc(S(=O)(=O)N2C=C(c3ccc(C(F)(F)F)cc3)N3C(c4ccccc4)=CC4c5ccccc5C4C3c3ccccc32)cc1.
What is the InChIKey of 15-(4-methylphenyl)sulfonyl-11-phenyl-13-[4-(trifluoromethyl)phenyl]-12,15-diazapentacyclo[10.9.0.02,9.03,8.016,21]henicosa-3,5,7,10,13,16,18,20-octaene?
The InChIKey is VADQXVBHQOIIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29F3N2O2S/c1-25-15-21-29(22-16-25)47(45,46)43-24-36(27-17-19-28(20-18-27)39(40,41)42)44-35(26-9-3-2-4-10-26)23-33-30-11-5-6-12-31(30)37(33)38(44)32-13-7-8-14-34(32)43/h2-24,33,37-38H,1H3.
What are the key properties of 15-(4-methylphenyl)sulfonyl-11-phenyl-13-[4-(trifluoromethyl)phenyl]-12,15-diazapentacyclo[10.9.0.02,9.03,8.016,21]henicosa-3,5,7,10,13,16,18,20-octaene?
15-(4-methylphenyl)sulfonyl-11-phenyl-13-[4-(trifluoromethyl)phenyl]-12,15-diazapentacyclo[10.9.0.02,9.03,8.016,21]henicosa-3,5,7,10,13,16,18,20-octaene has a molecular weight of 646.73 g/mol, XLogP of 9.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(4-methylphenyl)sulfonyl-11-phenyl-13-[4-(trifluoromethyl)phenyl]-12,15-diazapentacyclo[10.9.0.02,9.03,8.016,21]henicosa-3,5,7,10,13,16,18,20-octaene is sourced from PubChem (CID 177426412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).