5-(4-methylphenyl)sulfonyl-12-[5-(3,3,3-trifluoropropylsulfonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C23H23F3N6O4S2 — CID 67998138

IUPAC5-(4-methylphenyl)sulfonyl-12-[5-(3,3,3-trifluoropropylsulfonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2cnc(N4CC5CC4CN5S(=O)(=O)CCC(F)(F)F)n23)cc1
InChIInChI=1S/C23H23F3N6O4S2/c1-15-2-4-19(5-3-15)38(35,36)30-8-6-20-21(30)27-11-18-12-28-22(32(18)20)29-13-17-10-16(29)14-31(17)37(33,34)9-7-23(24,25)26/h2-6,8,11-12,16-17H,7,9-10,13-14H2,1H3
InChIKeyJOLJJRMJRXFFEF-UHFFFAOYSA-N
MW568.60 g/mol
LogP2.77
Rot. Bonds6

About 5-(4-methylphenyl)sulfonyl-12-[5-(3,3,3-trifluoropropylsulfonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

5-(4-methylphenyl)sulfonyl-12-[5-(3,3,3-trifluoropropylsulfonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 67998138) has the molecular formula C23H23F3N6O4S2 and a molecular weight of 568.60 g/mol. Its IUPAC name is 5-(4-methylphenyl)sulfonyl-12-[5-(3,3,3-trifluoropropylsulfonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

Compound Name5-(4-methylphenyl)sulfonyl-12-[5-(3,3,3-trifluoropropylsulfonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID67998138
Molecular FormulaC23H23F3N6O4S2
Molecular Weight568.60 g/mol
Exact Mass568.12
IUPAC Name5-(4-methylphenyl)sulfonyl-12-[5-(3,3,3-trifluoropropylsulfonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2cnc(N4CC5CC4CN5S(=O)(=O)CCC(F)(F)F)n23)cc1
InChIInChI=1S/C23H23F3N6O4S2/c1-15-2-4-19(5-3-15)38(35,36)30-8-6-20-21(30)27-11-18-12-28-22(32(18)20)29-13-17-10-16(29)14-31(17)37(33,34)9-7-23(24,25)26/h2-6,8,11-12,16-17H,7,9-10,13-14H2,1H3
InChIKeyJOLJJRMJRXFFEF-UHFFFAOYSA-N
XLogP2.77
TPSA109.88 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.60
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-(4-methylphenyl)sulfonyl-12-[5-(3,3,3-trifluoropropylsulfonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)sulfonyl-12-[5-(3,3,3-trifluoropropylsulfonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The IUPAC name of 5-(4-methylphenyl)sulfonyl-12-[5-(3,3,3-trifluoropropylsulfonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 67998138) is 5-(4-methylphenyl)sulfonyl-12-[5-(3,3,3-trifluoropropylsulfonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.
What is the SMILES notation for 5-(4-methylphenyl)sulfonyl-12-[5-(3,3,3-trifluoropropylsulfonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The canonical SMILES for 5-(4-methylphenyl)sulfonyl-12-[5-(3,3,3-trifluoropropylsulfonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is Cc1ccc(S(=O)(=O)n2ccc3c2ncc2cnc(N4CC5CC4CN5S(=O)(=O)CCC(F)(F)F)n23)cc1.
What is the InChIKey of 5-(4-methylphenyl)sulfonyl-12-[5-(3,3,3-trifluoropropylsulfonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is JOLJJRMJRXFFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O4S2/c1-15-2-4-19(5-3-15)38(35,36)30-8-6-20-21(30)27-11-18-12-28-22(32(18)20)29-13-17-10-16(29)14-31(17)37(33,34)9-7-23(24,25)26/h2-6,8,11-12,16-17H,7,9-10,13-14H2,1H3.
What are the key properties of 5-(4-methylphenyl)sulfonyl-12-[5-(3,3,3-trifluoropropylsulfonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
5-(4-methylphenyl)sulfonyl-12-[5-(3,3,3-trifluoropropylsulfonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 568.60 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)sulfonyl-12-[5-(3,3,3-trifluoropropylsulfonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 67998138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).