2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)ethyl]propanamide

C27H27FN2O3S — CID 11271543

IUPAC2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)ethyl]propanamide
SMILESCC(C(=O)NCC=C1c2ccccc2CCc2ccccc21)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C27H27FN2O3S/c1-18(21-13-14-26(25(28)17-21)30-34(2,32)33)27(31)29-16-15-24-22-9-5-3-7-19(22)11-12-20-8-4-6-10-23(20)24/h3-10,13-15,17-18,30H,11-12,16H2,1-2H3,(H,29,31)
InChIKeySUKOQUMVRVDWFQ-UHFFFAOYSA-N
MW478.59 g/mol
LogP4.65
Rot. Bonds6

About 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)ethyl]propanamide

2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)ethyl]propanamide (PubChem CID 11271543) has the molecular formula C27H27FN2O3S and a molecular weight of 478.59 g/mol. Its IUPAC name is 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)ethyl]propanamide.

Molecular Properties

Compound Name2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)ethyl]propanamide
PubChem CID11271543
Molecular FormulaC27H27FN2O3S
Molecular Weight478.59 g/mol
Exact Mass478.17
IUPAC Name2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)ethyl]propanamide
SMILESCC(C(=O)NCC=C1c2ccccc2CCc2ccccc21)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C27H27FN2O3S/c1-18(21-13-14-26(25(28)17-21)30-34(2,32)33)27(31)29-16-15-24-22-9-5-3-7-19(22)11-12-20-8-4-6-10-23(20)24/h3-10,13-15,17-18,30H,11-12,16H2,1-2H3,(H,29,31)
InChIKeySUKOQUMVRVDWFQ-UHFFFAOYSA-N
XLogP4.65
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(3-chloro-4-fluorophenyl)-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 16225649
(2S)-N-[(4-tert-butylphenyl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 44189702
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(4-fluorophenyl)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
CID 58873277
N-[[2-(3-chlorophenyl)-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 58873748
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(4-methanesulfonamidophenyl)phenyl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895832
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-pentyl-4-(trifluoromethyl)phenyl]methyl]propanamide
CID 122194132
N-[[2-cyclohexyl-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 122194133
N-[1-phenyl-2-(4-methanesulfonylaminophenyl)ethyl]-alpha-phenyl-benzeneacetamide
CID 10028310
3-Methyl-2-[4-(trifluoromethyl)phenyl]-N-[7-(methylsulfonylamino)-6,7,8,9-tetrahydro-5H-benzocycloheptene-2-yl]benzamide
CID 11027680
3-(4-tert-butylphenyl)-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]propanamide
CID 11166066
N-[(4-tert-butylphenyl)methyl]-2-[2-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 11188965
N-[3-(3,4-dimethylphenyl)propyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 11188966

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)ethyl]propanamide?
The IUPAC name of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)ethyl]propanamide (CID 11271543) is 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)ethyl]propanamide.
What is the SMILES notation for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)ethyl]propanamide?
The canonical SMILES for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)ethyl]propanamide is CC(C(=O)NCC=C1c2ccccc2CCc2ccccc21)c1ccc(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)ethyl]propanamide?
The InChIKey is SUKOQUMVRVDWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O3S/c1-18(21-13-14-26(25(28)17-21)30-34(2,32)33)27(31)29-16-15-24-22-9-5-3-7-19(22)11-12-20-8-4-6-10-23(20)24/h3-10,13-15,17-18,30H,11-12,16H2,1-2H3,(H,29,31).
What are the key properties of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)ethyl]propanamide?
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)ethyl]propanamide has a molecular weight of 478.59 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)ethyl]propanamide is sourced from PubChem (CID 11271543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).