4-cyano-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]benzenesulfonamide

C25H22N2O2S — CID 71263429

IUPAC4-cyano-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]benzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)NCCC=C2c3ccccc3CCc3ccccc32)cc1
InChIInChI=1S/C25H22N2O2S/c26-18-19-11-15-22(16-12-19)30(28,29)27-17-5-10-25-23-8-3-1-6-20(23)13-14-21-7-2-4-9-24(21)25/h1-4,6-12,15-16,27H,5,13-14,17H2
InChIKeyMVLMWGQZERWKDV-UHFFFAOYSA-N
MW414.53 g/mol
LogP4.46
Rot. Bonds5

About 4-cyano-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]benzenesulfonamide

4-cyano-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]benzenesulfonamide (PubChem CID 71263429) has the molecular formula C25H22N2O2S and a molecular weight of 414.53 g/mol. Its IUPAC name is 4-cyano-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]benzenesulfonamide
PubChem CID71263429
Molecular FormulaC25H22N2O2S
Molecular Weight414.53 g/mol
Exact Mass414.14
IUPAC Name4-cyano-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]benzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)NCCC=C2c3ccccc3CCc3ccccc32)cc1
InChIInChI=1S/C25H22N2O2S/c26-18-19-11-15-22(16-12-19)30(28,29)27-17-5-10-25-23-8-3-1-6-20(23)13-14-21-7-2-4-9-24(21)25/h1-4,6-12,15-16,27H,5,13-14,17H2
InChIKeyMVLMWGQZERWKDV-UHFFFAOYSA-N
XLogP4.46
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-cyano-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]benzenesulfonamide with MolForge

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Related Compounds

N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethyl)benzenesulfonamide
CID 57736637
N-(3-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)propyl)-4-fluorobenzenesulfonamide
CID 86728085
N-(2-cyanoethyl)-4-propan-2-ylbenzenesulfonamide
CID 3862023
N-(2-aminoethyl)-4-phenylbenzenesulfonamide
CID 95479102
N-cyclohexylbiphenyl-4-sulfonamide
CID 762681
N-[(4R)-4-cyano-4-(3-fluorophenyl)butyl]-4-methylbenzenesulfonamide
CID 162413058
N-(2,2-diphenylethyl)-4-methylbenzenesulfonamide
CID 8407156
N-(4,4-diphenylbut-3-enyl)-4-methylbenzenesulfonamide
CID 11954518
N-[2-(3,4-dihydronaphthalen-1-yl)propyl]-4-methylbenzenesulfonamide
CID 71601716
N-(4,4-diphenylbutyl)-4-methylbenzenesulfonamide
CID 10915878
4-cyano-N-(4-phenylbutan-2-yl)benzenesulfonamide
CID 3590491
4-[2-(4-Cyanophenyl)-4,5-difluorophenyl]benzenesulfonamide
CID 23451207

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]benzenesulfonamide?
The IUPAC name of 4-cyano-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]benzenesulfonamide (CID 71263429) is 4-cyano-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]benzenesulfonamide.
What is the SMILES notation for 4-cyano-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]benzenesulfonamide?
The canonical SMILES for 4-cyano-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]benzenesulfonamide is N#Cc1ccc(S(=O)(=O)NCCC=C2c3ccccc3CCc3ccccc32)cc1.
What is the InChIKey of 4-cyano-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]benzenesulfonamide?
The InChIKey is MVLMWGQZERWKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O2S/c26-18-19-11-15-22(16-12-19)30(28,29)27-17-5-10-25-23-8-3-1-6-20(23)13-14-21-7-2-4-9-24(21)25/h1-4,6-12,15-16,27H,5,13-14,17H2.
What are the key properties of 4-cyano-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]benzenesulfonamide?
4-cyano-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]benzenesulfonamide has a molecular weight of 414.53 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]benzenesulfonamide is sourced from PubChem (CID 71263429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).