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

C25H26N2O2S — CID 58613410

IUPACN-[3-[(Z)-[6-(dimethylamino)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]phenyl]methanesulfonamide
SMILESCN(C)c1ccc2c(c1)CCc1ccccc1/C2=C/c1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C25H26N2O2S/c1-27(2)22-13-14-24-20(17-22)12-11-19-8-4-5-10-23(19)25(24)16-18-7-6-9-21(15-18)26-30(3,28)29/h4-10,13-17,26H,11-12H2,1-3H3/b25-16-
InChIKeyVAONYPKOAPNBJC-XYGWBWBKSA-N
MW418.56 g/mol
LogP4.81
Rot. Bonds4

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

N-[3-[(Z)-[6-(dimethylamino)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]phenyl]methanesulfonamide (PubChem CID 58613410) has the molecular formula C25H26N2O2S and a molecular weight of 418.56 g/mol. Its IUPAC name is N-[3-[(Z)-[6-(dimethylamino)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(Z)-[6-(dimethylamino)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]phenyl]methanesulfonamide
PubChem CID58613410
Molecular FormulaC25H26N2O2S
Molecular Weight418.56 g/mol
Exact Mass418.17
IUPAC NameN-[3-[(Z)-[6-(dimethylamino)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]phenyl]methanesulfonamide
SMILESCN(C)c1ccc2c(c1)CCc1ccccc1/C2=C/c1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C25H26N2O2S/c1-27(2)22-13-14-24-20(17-22)12-11-19-8-4-5-10-23(19)25(24)16-18-7-6-9-21(15-18)26-30(3,28)29/h4-10,13-17,26H,11-12H2,1-3H3/b25-16-
InChIKeyVAONYPKOAPNBJC-XYGWBWBKSA-N
XLogP4.81
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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-[(Z)-[6-(dimethylamino)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[(Z)-[6-(dimethylamino)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]phenyl]methanesulfonamide (CID 58613410) is N-[3-[(Z)-[6-(dimethylamino)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(Z)-[6-(dimethylamino)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(Z)-[6-(dimethylamino)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]phenyl]methanesulfonamide is CN(C)c1ccc2c(c1)CCc1ccccc1/C2=C/c1cccc(NS(C)(=O)=O)c1.
What is the InChIKey of N-[3-[(Z)-[6-(dimethylamino)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]phenyl]methanesulfonamide?
The InChIKey is VAONYPKOAPNBJC-XYGWBWBKSA-N. The full InChI is InChI=1S/C25H26N2O2S/c1-27(2)22-13-14-24-20(17-22)12-11-19-8-4-5-10-23(19)25(24)16-18-7-6-9-21(15-18)26-30(3,28)29/h4-10,13-17,26H,11-12H2,1-3H3/b25-16-.
What are the key properties of N-[3-[(Z)-[6-(dimethylamino)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]phenyl]methanesulfonamide?
N-[3-[(Z)-[6-(dimethylamino)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]phenyl]methanesulfonamide has a molecular weight of 418.56 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(Z)-[6-(dimethylamino)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 58613410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).