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

C26H27NO2S — CID 70996855

IUPACN-[3-[1-(6-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)propyl]phenyl]methanesulfonamide
SMILESCCC(=C1c2ccccc2CCc2cc(C)ccc21)c1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C26H27NO2S/c1-4-23(20-9-7-10-22(17-20)27-30(3,28)29)26-24-11-6-5-8-19(24)13-14-21-16-18(2)12-15-25(21)26/h5-12,15-17,27H,4,13-14H2,1-3H3
InChIKeyAARQTXWVJLHPMB-UHFFFAOYSA-N
MW417.57 g/mol
LogP5.83
Rot. Bonds4

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

N-[3-[1-(6-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)propyl]phenyl]methanesulfonamide (PubChem CID 70996855) has the molecular formula C26H27NO2S and a molecular weight of 417.57 g/mol. Its IUPAC name is N-[3-[1-(6-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)propyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[1-(6-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)propyl]phenyl]methanesulfonamide
PubChem CID70996855
Molecular FormulaC26H27NO2S
Molecular Weight417.57 g/mol
Exact Mass417.18
IUPAC NameN-[3-[1-(6-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)propyl]phenyl]methanesulfonamide
SMILESCCC(=C1c2ccccc2CCc2cc(C)ccc21)c1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C26H27NO2S/c1-4-23(20-9-7-10-22(17-20)27-30(3,28)29)26-24-11-6-5-8-19(24)13-14-21-16-18(2)12-15-25(21)26/h5-12,15-17,27H,4,13-14H2,1-3H3
InChIKeyAARQTXWVJLHPMB-UHFFFAOYSA-N
XLogP5.83
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.57
LogP ≤ 55.83
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'}

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(6-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)propyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[1-(6-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)propyl]phenyl]methanesulfonamide (CID 70996855) is N-[3-[1-(6-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)propyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[1-(6-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)propyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[1-(6-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)propyl]phenyl]methanesulfonamide is CCC(=C1c2ccccc2CCc2cc(C)ccc21)c1cccc(NS(C)(=O)=O)c1.
What is the InChIKey of N-[3-[1-(6-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)propyl]phenyl]methanesulfonamide?
The InChIKey is AARQTXWVJLHPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO2S/c1-4-23(20-9-7-10-22(17-20)27-30(3,28)29)26-24-11-6-5-8-19(24)13-14-21-16-18(2)12-15-25(21)26/h5-12,15-17,27H,4,13-14H2,1-3H3.
What are the key properties of N-[3-[1-(6-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)propyl]phenyl]methanesulfonamide?
N-[3-[1-(6-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)propyl]phenyl]methanesulfonamide has a molecular weight of 417.57 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(6-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)propyl]phenyl]methanesulfonamide is sourced from PubChem (CID 70996855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).