10-(4-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)-2,4,10,16-tetrazatetracyclo[9.8.0.03,8.012,17]nonadeca-1(11),3(8),4,6,12(17),13,15,18-octaene

C26H23F3N4O2S — CID 59618681

IUPAC10-(4-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)-2,4,10,16-tetrazatetracyclo[9.8.0.03,8.012,17]nonadeca-1(11),3(8),4,6,12(17),13,15,18-octaene
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2Cc3ccc(C(F)(F)F)nc3Nc3ccc4ncccc4c32)cc1
InChIInChI=1S/C26H23F3N4O2S/c1-25(2,3)17-7-9-18(10-8-17)36(34,35)33-15-16-6-13-22(26(27,28)29)32-24(16)31-21-12-11-20-19(23(21)33)5-4-14-30-20/h4-14H,15H2,1-3H3,(H,31,32)
InChIKeySMQOEXFVZFKSHV-UHFFFAOYSA-N
MW512.56 g/mol
LogP6.40
Rot. Bonds2

About 10-(4-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)-2,4,10,16-tetrazatetracyclo[9.8.0.03,8.012,17]nonadeca-1(11),3(8),4,6,12(17),13,15,18-octaene

10-(4-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)-2,4,10,16-tetrazatetracyclo[9.8.0.03,8.012,17]nonadeca-1(11),3(8),4,6,12(17),13,15,18-octaene (PubChem CID 59618681) has the molecular formula C26H23F3N4O2S and a molecular weight of 512.56 g/mol. Its IUPAC name is 10-(4-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)-2,4,10,16-tetrazatetracyclo[9.8.0.03,8.012,17]nonadeca-1(11),3(8),4,6,12(17),13,15,18-octaene.

Molecular Properties

Compound Name10-(4-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)-2,4,10,16-tetrazatetracyclo[9.8.0.03,8.012,17]nonadeca-1(11),3(8),4,6,12(17),13,15,18-octaene
PubChem CID59618681
Molecular FormulaC26H23F3N4O2S
Molecular Weight512.56 g/mol
Exact Mass512.15
IUPAC Name10-(4-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)-2,4,10,16-tetrazatetracyclo[9.8.0.03,8.012,17]nonadeca-1(11),3(8),4,6,12(17),13,15,18-octaene
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2Cc3ccc(C(F)(F)F)nc3Nc3ccc4ncccc4c32)cc1
InChIInChI=1S/C26H23F3N4O2S/c1-25(2,3)17-7-9-18(10-8-17)36(34,35)33-15-16-6-13-22(26(27,28)29)32-24(16)31-21-12-11-20-19(23(21)33)5-4-14-30-20/h4-14H,15H2,1-3H3,(H,31,32)
InChIKeySMQOEXFVZFKSHV-UHFFFAOYSA-N
XLogP6.40
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.56
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 10-(4-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)-2,4,10,16-tetrazatetracyclo[9.8.0.03,8.012,17]nonadeca-1(11),3(8),4,6,12(17),13,15,18-octaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 10-(4-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)-2,4,10,16-tetrazatetracyclo[9.8.0.03,8.012,17]nonadeca-1(11),3(8),4,6,12(17),13,15,18-octaene?
The IUPAC name of 10-(4-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)-2,4,10,16-tetrazatetracyclo[9.8.0.03,8.012,17]nonadeca-1(11),3(8),4,6,12(17),13,15,18-octaene (CID 59618681) is 10-(4-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)-2,4,10,16-tetrazatetracyclo[9.8.0.03,8.012,17]nonadeca-1(11),3(8),4,6,12(17),13,15,18-octaene.
What is the SMILES notation for 10-(4-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)-2,4,10,16-tetrazatetracyclo[9.8.0.03,8.012,17]nonadeca-1(11),3(8),4,6,12(17),13,15,18-octaene?
The canonical SMILES for 10-(4-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)-2,4,10,16-tetrazatetracyclo[9.8.0.03,8.012,17]nonadeca-1(11),3(8),4,6,12(17),13,15,18-octaene is CC(C)(C)c1ccc(S(=O)(=O)N2Cc3ccc(C(F)(F)F)nc3Nc3ccc4ncccc4c32)cc1.
What is the InChIKey of 10-(4-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)-2,4,10,16-tetrazatetracyclo[9.8.0.03,8.012,17]nonadeca-1(11),3(8),4,6,12(17),13,15,18-octaene?
The InChIKey is SMQOEXFVZFKSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O2S/c1-25(2,3)17-7-9-18(10-8-17)36(34,35)33-15-16-6-13-22(26(27,28)29)32-24(16)31-21-12-11-20-19(23(21)33)5-4-14-30-20/h4-14H,15H2,1-3H3,(H,31,32).
What are the key properties of 10-(4-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)-2,4,10,16-tetrazatetracyclo[9.8.0.03,8.012,17]nonadeca-1(11),3(8),4,6,12(17),13,15,18-octaene?
10-(4-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)-2,4,10,16-tetrazatetracyclo[9.8.0.03,8.012,17]nonadeca-1(11),3(8),4,6,12(17),13,15,18-octaene has a molecular weight of 512.56 g/mol, XLogP of 6.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)-2,4,10,16-tetrazatetracyclo[9.8.0.03,8.012,17]nonadeca-1(11),3(8),4,6,12(17),13,15,18-octaene is sourced from PubChem (CID 59618681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).