N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethyl)phenyl]propane-2-sulfonamide

C25H25NO2S — CID 59770264

IUPACN-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethyl)phenyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)Nc1cccc(C=C2c3ccccc3CCc3ccccc32)c1
InChIInChI=1S/C25H25NO2S/c1-18(2)29(27,28)26-22-11-7-8-19(16-22)17-25-23-12-5-3-9-20(23)14-15-21-10-4-6-13-24(21)25/h3-13,16-18,26H,14-15H2,1-2H3
InChIKeyQDHDSZWGASXUQZ-UHFFFAOYSA-N
MW403.55 g/mol
LogP5.52
Rot. Bonds4

About N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethyl)phenyl]propane-2-sulfonamide

N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethyl)phenyl]propane-2-sulfonamide (PubChem CID 59770264) has the molecular formula C25H25NO2S and a molecular weight of 403.55 g/mol. Its IUPAC name is N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethyl)phenyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethyl)phenyl]propane-2-sulfonamide
PubChem CID59770264
Molecular FormulaC25H25NO2S
Molecular Weight403.55 g/mol
Exact Mass403.16
IUPAC NameN-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethyl)phenyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)Nc1cccc(C=C2c3ccccc3CCc3ccccc32)c1
InChIInChI=1S/C25H25NO2S/c1-18(2)29(27,28)26-22-11-7-8-19(16-22)17-25-23-12-5-3-9-20(23)14-15-21-10-4-6-13-24(21)25/h3-13,16-18,26H,14-15H2,1-2H3
InChIKeyQDHDSZWGASXUQZ-UHFFFAOYSA-N
XLogP5.52
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.55
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethyl)phenyl]propane-2-sulfonamide?
The IUPAC name of N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethyl)phenyl]propane-2-sulfonamide (CID 59770264) is N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethyl)phenyl]propane-2-sulfonamide.
What is the SMILES notation for N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethyl)phenyl]propane-2-sulfonamide?
The canonical SMILES for N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethyl)phenyl]propane-2-sulfonamide is CC(C)S(=O)(=O)Nc1cccc(C=C2c3ccccc3CCc3ccccc32)c1.
What is the InChIKey of N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethyl)phenyl]propane-2-sulfonamide?
The InChIKey is QDHDSZWGASXUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO2S/c1-18(2)29(27,28)26-22-11-7-8-19(16-22)17-25-23-12-5-3-9-20(23)14-15-21-10-4-6-13-24(21)25/h3-13,16-18,26H,14-15H2,1-2H3.
What are the key properties of N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethyl)phenyl]propane-2-sulfonamide?
N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethyl)phenyl]propane-2-sulfonamide has a molecular weight of 403.55 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethyl)phenyl]propane-2-sulfonamide is sourced from PubChem (CID 59770264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).