N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N'-[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]ethane-1,2-diamine

C24H24F3N3O2S — CID 166592355

IUPACN-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N'-[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]ethane-1,2-diamine
SMILES[H]N=S(=O)(NCCNC1c2ccccc2CCc2ccccc21)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H24F3N3O2S/c25-24(26,27)32-19-11-13-20(14-12-19)33(28,31)30-16-15-29-23-21-7-3-1-5-17(21)9-10-18-6-2-4-8-22(18)23/h1-8,11-14,23,29H,9-10,15-16H2,(H2,28,30,31)
InChIKeyGDHTXGFMNLXDBS-UHFFFAOYSA-N
MW475.54 g/mol
LogP4.97
Rot. Bonds7

About N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N'-[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]ethane-1,2-diamine

N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N'-[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]ethane-1,2-diamine (PubChem CID 166592355) has the molecular formula C24H24F3N3O2S and a molecular weight of 475.54 g/mol. Its IUPAC name is N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N'-[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N'-[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]ethane-1,2-diamine
PubChem CID166592355
Molecular FormulaC24H24F3N3O2S
Molecular Weight475.54 g/mol
Exact Mass475.15
IUPAC NameN-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N'-[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]ethane-1,2-diamine
SMILES[H]N=S(=O)(NCCNC1c2ccccc2CCc2ccccc21)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H24F3N3O2S/c25-24(26,27)32-19-11-13-20(14-12-19)33(28,31)30-16-15-29-23-21-7-3-1-5-17(21)9-10-18-6-2-4-8-22(18)23/h1-8,11-14,23,29H,9-10,15-16H2,(H2,28,30,31)
InChIKeyGDHTXGFMNLXDBS-UHFFFAOYSA-N
XLogP4.97
TPSA74.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N'-[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]ethane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N'-[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]ethane-1,2-diamine?
The IUPAC name of N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N'-[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]ethane-1,2-diamine (CID 166592355) is N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N'-[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]ethane-1,2-diamine.
What is the SMILES notation for N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N'-[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]ethane-1,2-diamine?
The canonical SMILES for N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N'-[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]ethane-1,2-diamine is [H]N=S(=O)(NCCNC1c2ccccc2CCc2ccccc21)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N'-[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]ethane-1,2-diamine?
The InChIKey is GDHTXGFMNLXDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O2S/c25-24(26,27)32-19-11-13-20(14-12-19)33(28,31)30-16-15-29-23-21-7-3-1-5-17(21)9-10-18-6-2-4-8-22(18)23/h1-8,11-14,23,29H,9-10,15-16H2,(H2,28,30,31).
What are the key properties of N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N'-[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]ethane-1,2-diamine?
N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N'-[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]ethane-1,2-diamine has a molecular weight of 475.54 g/mol, XLogP of 4.97, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N'-[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]ethane-1,2-diamine is sourced from PubChem (CID 166592355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).