10-(4-tert-butylphenyl)sulfonyl-13-methyl-5-(trifluoromethyl)-2,4,10,12-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

C23H23F3N4O2S — CID 59618620

IUPAC10-(4-tert-butylphenyl)sulfonyl-13-methyl-5-(trifluoromethyl)-2,4,10,12-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILESCc1ccc2c(n1)N(S(=O)(=O)c1ccc(C(C)(C)C)cc1)Cc1ccc(C(F)(F)F)nc1N2
InChIInChI=1S/C23H23F3N4O2S/c1-14-5-11-18-21(27-14)30(13-15-6-12-19(23(24,25)26)29-20(15)28-18)33(31,32)17-9-7-16(8-10-17)22(2,3)4/h5-12H,13H2,1-4H3,(H,28,29)
InChIKeyYBWCQZMBZFDPJG-UHFFFAOYSA-N
MW476.52 g/mol
LogP5.55
Rot. Bonds2

About 10-(4-tert-butylphenyl)sulfonyl-13-methyl-5-(trifluoromethyl)-2,4,10,12-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

10-(4-tert-butylphenyl)sulfonyl-13-methyl-5-(trifluoromethyl)-2,4,10,12-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (PubChem CID 59618620) has the molecular formula C23H23F3N4O2S and a molecular weight of 476.52 g/mol. Its IUPAC name is 10-(4-tert-butylphenyl)sulfonyl-13-methyl-5-(trifluoromethyl)-2,4,10,12-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene.

Molecular Properties

Compound Name10-(4-tert-butylphenyl)sulfonyl-13-methyl-5-(trifluoromethyl)-2,4,10,12-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
PubChem CID59618620
Molecular FormulaC23H23F3N4O2S
Molecular Weight476.52 g/mol
Exact Mass476.15
IUPAC Name10-(4-tert-butylphenyl)sulfonyl-13-methyl-5-(trifluoromethyl)-2,4,10,12-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILESCc1ccc2c(n1)N(S(=O)(=O)c1ccc(C(C)(C)C)cc1)Cc1ccc(C(F)(F)F)nc1N2
InChIInChI=1S/C23H23F3N4O2S/c1-14-5-11-18-21(27-14)30(13-15-6-12-19(23(24,25)26)29-20(15)28-18)33(31,32)17-9-7-16(8-10-17)22(2,3)4/h5-12H,13H2,1-4H3,(H,28,29)
InChIKeyYBWCQZMBZFDPJG-UHFFFAOYSA-N
XLogP5.55
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.52
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 10-(4-tert-butylphenyl)sulfonyl-13-methyl-5-(trifluoromethyl)-2,4,10,12-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(4-tert-butylphenyl)sulfonyl-13-methyl-5-(trifluoromethyl)-2,4,10,12-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The IUPAC name of 10-(4-tert-butylphenyl)sulfonyl-13-methyl-5-(trifluoromethyl)-2,4,10,12-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (CID 59618620) is 10-(4-tert-butylphenyl)sulfonyl-13-methyl-5-(trifluoromethyl)-2,4,10,12-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene.
What is the SMILES notation for 10-(4-tert-butylphenyl)sulfonyl-13-methyl-5-(trifluoromethyl)-2,4,10,12-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The canonical SMILES for 10-(4-tert-butylphenyl)sulfonyl-13-methyl-5-(trifluoromethyl)-2,4,10,12-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is Cc1ccc2c(n1)N(S(=O)(=O)c1ccc(C(C)(C)C)cc1)Cc1ccc(C(F)(F)F)nc1N2.
What is the InChIKey of 10-(4-tert-butylphenyl)sulfonyl-13-methyl-5-(trifluoromethyl)-2,4,10,12-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The InChIKey is YBWCQZMBZFDPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O2S/c1-14-5-11-18-21(27-14)30(13-15-6-12-19(23(24,25)26)29-20(15)28-18)33(31,32)17-9-7-16(8-10-17)22(2,3)4/h5-12H,13H2,1-4H3,(H,28,29).
What are the key properties of 10-(4-tert-butylphenyl)sulfonyl-13-methyl-5-(trifluoromethyl)-2,4,10,12-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
10-(4-tert-butylphenyl)sulfonyl-13-methyl-5-(trifluoromethyl)-2,4,10,12-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene has a molecular weight of 476.52 g/mol, XLogP of 5.55, 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-13-methyl-5-(trifluoromethyl)-2,4,10,12-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is sourced from PubChem (CID 59618620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).