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

C24H21F2NO2S — CID 72556957

IUPACN-[3-[[7-(difluoromethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(C=C2c3ccccc3CCc3c2cccc3C(F)F)c1
InChIInChI=1S/C24H21F2NO2S/c1-30(28,29)27-18-8-4-6-16(14-18)15-23-19-9-3-2-7-17(19)12-13-21-20(23)10-5-11-22(21)24(25)26/h2-11,14-15,24,27H,12-13H2,1H3
InChIKeyMUYYIRXQMZHQLD-UHFFFAOYSA-N
MW425.50 g/mol
LogP5.68
Rot. Bonds4

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

N-[3-[[7-(difluoromethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]phenyl]methanesulfonamide (PubChem CID 72556957) has the molecular formula C24H21F2NO2S and a molecular weight of 425.50 g/mol. Its IUPAC name is N-[3-[[7-(difluoromethyl)-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-[[7-(difluoromethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]phenyl]methanesulfonamide
PubChem CID72556957
Molecular FormulaC24H21F2NO2S
Molecular Weight425.50 g/mol
Exact Mass425.13
IUPAC NameN-[3-[[7-(difluoromethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(C=C2c3ccccc3CCc3c2cccc3C(F)F)c1
InChIInChI=1S/C24H21F2NO2S/c1-30(28,29)27-18-8-4-6-16(14-18)15-23-19-9-3-2-7-17(19)12-13-21-20(23)10-5-11-22(21)24(25)26/h2-11,14-15,24,27H,12-13H2,1H3
InChIKeyMUYYIRXQMZHQLD-UHFFFAOYSA-N
XLogP5.68
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.50
LogP ≤ 55.68
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'}

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Related Compounds

N-[3-[(Z)-(5-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]phenyl]methanesulfonamide
CID 59770305
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
N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethyl)phenyl]propane-2-sulfonamide
CID 59770264
methyl (2Z)-2-[[3-(methanesulfonamido)phenyl]methylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-6-carboxylate
CID 59770086
methyl 2-[[3-(methanesulfonamido)phenyl]methylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-6-carboxylate
CID 72556989
N-[3-[(E)-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide
CID 59770376
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
N-[3-[(Z)-[3-(trifluoromethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]methyl]phenyl]methanesulfonamide
CID 59770524
N-[3-[(E)-(7-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]methanesulfonamide
CID 59769912
N-[3-[(4-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]methanesulfonamide
CID 76837869
N-[3-[[(2R,4S)-11-tetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaenylidene]methyl]phenyl]methanesulfonamide
CID 59770156
N-[3-[(E)-[6-(2-morpholin-4-ylethoxy)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]phenyl]methanesulfonamide
CID 59770363

Frequently Asked Questions

What is the IUPAC name of N-[3-[[7-(difluoromethyl)-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-[[7-(difluoromethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]phenyl]methanesulfonamide (CID 72556957) is N-[3-[[7-(difluoromethyl)-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-[[7-(difluoromethyl)-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-[[7-(difluoromethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(C=C2c3ccccc3CCc3c2cccc3C(F)F)c1.
What is the InChIKey of N-[3-[[7-(difluoromethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]phenyl]methanesulfonamide?
The InChIKey is MUYYIRXQMZHQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2NO2S/c1-30(28,29)27-18-8-4-6-16(14-18)15-23-19-9-3-2-7-17(19)12-13-21-20(23)10-5-11-22(21)24(25)26/h2-11,14-15,24,27H,12-13H2,1H3.
What are the key properties of N-[3-[[7-(difluoromethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]phenyl]methanesulfonamide?
N-[3-[[7-(difluoromethyl)-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 425.50 g/mol, XLogP of 5.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[7-(difluoromethyl)-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 72556957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).