N-[3-[2-(7-methylsulfanyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)ethenyl]phenyl]methanesulfonamide

C25H23NO2S2 — CID 89250740

IUPACN-[3-[2-(7-methylsulfanyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)ethenyl]phenyl]methanesulfonamide
SMILESCSc1cccc2c1CCc1ccccc1C2=C=Cc1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C25H23NO2S2/c1-29-25-12-6-11-22-23(21-10-4-3-8-19(21)14-16-24(22)25)15-13-18-7-5-9-20(17-18)26-30(2,27)28/h3-13,17,26H,14,16H2,1-2H3
InChIKeyZWTCJYYOXRSLTR-UHFFFAOYSA-N
MW433.60 g/mol
LogP5.62
Rot. Bonds4

About N-[3-[2-(7-methylsulfanyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)ethenyl]phenyl]methanesulfonamide

N-[3-[2-(7-methylsulfanyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)ethenyl]phenyl]methanesulfonamide (PubChem CID 89250740) has the molecular formula C25H23NO2S2 and a molecular weight of 433.60 g/mol. Its IUPAC name is N-[3-[2-(7-methylsulfanyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)ethenyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[2-(7-methylsulfanyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)ethenyl]phenyl]methanesulfonamide
PubChem CID89250740
Molecular FormulaC25H23NO2S2
Molecular Weight433.60 g/mol
Exact Mass433.12
IUPAC NameN-[3-[2-(7-methylsulfanyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)ethenyl]phenyl]methanesulfonamide
SMILESCSc1cccc2c1CCc1ccccc1C2=C=Cc1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C25H23NO2S2/c1-29-25-12-6-11-22-23(21-10-4-3-8-19(21)14-16-24(22)25)15-13-18-7-5-9-20(17-18)26-30(2,27)28/h3-13,17,26H,14,16H2,1-2H3
InChIKeyZWTCJYYOXRSLTR-UHFFFAOYSA-N
XLogP5.62
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.60
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[3-[2-(7-methylsulfanyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)ethenyl]phenyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(7-methylsulfanyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)ethenyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[2-(7-methylsulfanyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)ethenyl]phenyl]methanesulfonamide (CID 89250740) is N-[3-[2-(7-methylsulfanyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)ethenyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[2-(7-methylsulfanyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)ethenyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[2-(7-methylsulfanyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)ethenyl]phenyl]methanesulfonamide is CSc1cccc2c1CCc1ccccc1C2=C=Cc1cccc(NS(C)(=O)=O)c1.
What is the InChIKey of N-[3-[2-(7-methylsulfanyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)ethenyl]phenyl]methanesulfonamide?
The InChIKey is ZWTCJYYOXRSLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO2S2/c1-29-25-12-6-11-22-23(21-10-4-3-8-19(21)14-16-24(22)25)15-13-18-7-5-9-20(17-18)26-30(2,27)28/h3-13,17,26H,14,16H2,1-2H3.
What are the key properties of N-[3-[2-(7-methylsulfanyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)ethenyl]phenyl]methanesulfonamide?
N-[3-[2-(7-methylsulfanyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)ethenyl]phenyl]methanesulfonamide has a molecular weight of 433.60 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(7-methylsulfanyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)ethenyl]phenyl]methanesulfonamide is sourced from PubChem (CID 89250740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).