N-[3-[(6,13-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]phenyl]methanesulfonamide

C25H25NO4S — CID 59770061

IUPACN-[3-[(6,13-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]phenyl]methanesulfonamide
SMILESCOc1ccc2c(c1)CCc1cc(OC)ccc1C2=Cc1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C25H25NO4S/c1-29-21-9-11-23-18(15-21)7-8-19-16-22(30-2)10-12-24(19)25(23)14-17-5-4-6-20(13-17)26-31(3,27)28/h4-6,9-16,26H,7-8H2,1-3H3
InChIKeyXZNVEZWXPMYFJO-UHFFFAOYSA-N
MW435.55 g/mol
LogP4.76
Rot. Bonds5

About N-[3-[(6,13-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]phenyl]methanesulfonamide

N-[3-[(6,13-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]phenyl]methanesulfonamide (PubChem CID 59770061) has the molecular formula C25H25NO4S and a molecular weight of 435.55 g/mol. Its IUPAC name is N-[3-[(6,13-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(6,13-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]phenyl]methanesulfonamide
PubChem CID59770061
Molecular FormulaC25H25NO4S
Molecular Weight435.55 g/mol
Exact Mass435.15
IUPAC NameN-[3-[(6,13-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]phenyl]methanesulfonamide
SMILESCOc1ccc2c(c1)CCc1cc(OC)ccc1C2=Cc1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C25H25NO4S/c1-29-21-9-11-23-18(15-21)7-8-19-16-22(30-2)10-12-24(19)25(23)14-17-5-4-6-20(13-17)26-31(3,27)28/h4-6,9-16,26H,7-8H2,1-3H3
InChIKeyXZNVEZWXPMYFJO-UHFFFAOYSA-N
XLogP4.76
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(6,13-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[(6,13-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]phenyl]methanesulfonamide (CID 59770061) is N-[3-[(6,13-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(6,13-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(6,13-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]phenyl]methanesulfonamide is COc1ccc2c(c1)CCc1cc(OC)ccc1C2=Cc1cccc(NS(C)(=O)=O)c1.
What is the InChIKey of N-[3-[(6,13-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]phenyl]methanesulfonamide?
The InChIKey is XZNVEZWXPMYFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO4S/c1-29-21-9-11-23-18(15-21)7-8-19-16-22(30-2)10-12-24(19)25(23)14-17-5-4-6-20(13-17)26-31(3,27)28/h4-6,9-16,26H,7-8H2,1-3H3.
What are the key properties of N-[3-[(6,13-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]phenyl]methanesulfonamide?
N-[3-[(6,13-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]phenyl]methanesulfonamide has a molecular weight of 435.55 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(6,13-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 59770061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).