2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)ethyl]propanamide

C27H25FN2O3S — CID 57396570

IUPAC2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)ethyl]propanamide
SMILESCC(C(=O)NCC=C1c2ccccc2C=Cc2ccccc21)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C27H25FN2O3S/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/h3-15,17-18,30H,16H2,1-2H3,(H,29,31)
InChIKeyVYMCRSBPKJYBLQ-UHFFFAOYSA-N
MW476.57 g/mol
LogP5.03
Rot. Bonds6

About 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)ethyl]propanamide

2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)ethyl]propanamide (PubChem CID 57396570) has the molecular formula C27H25FN2O3S and a molecular weight of 476.57 g/mol. Its IUPAC name is 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)ethyl]propanamide.

Molecular Properties

Compound Name2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)ethyl]propanamide
PubChem CID57396570
Molecular FormulaC27H25FN2O3S
Molecular Weight476.57 g/mol
Exact Mass476.16
IUPAC Name2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)ethyl]propanamide
SMILESCC(C(=O)NCC=C1c2ccccc2C=Cc2ccccc21)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C27H25FN2O3S/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/h3-15,17-18,30H,16H2,1-2H3,(H,29,31)
InChIKeyVYMCRSBPKJYBLQ-UHFFFAOYSA-N
XLogP5.03
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.57
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)ethyl]propanamide with MolForge

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Related Compounds

N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 57401816
N-[(Z)-3-(3,4-dimethylphenyl)prop-2-enyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 11361715
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-(naphthalen-2-ylmethyl)propanamide
CID 57391194
N-[3-(4-chlorophenyl)propyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 11292857
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[(4-iodophenyl)methyl]propanamide
CID 57403413
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 25063516
N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 66644459
[2-benzyl-3-[[(2S)-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanoyl]amino]propyl] 2,2-dimethylpropanoate
CID 139248246
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 25063518
2-[3-fluoro-4-(methanesulfonamido)phenyl]-2-phenylacetic acid
CID 59637288
N-[[2,4-dibromo-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 87840143
N-[(6-tert-butyl-2-methoxy-3-pyridinyl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 67440314

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),3,5,7,9,11,13-heptaenylidene)ethyl]propanamide?
The IUPAC name of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)ethyl]propanamide (CID 57396570) is 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)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),3,5,7,9,11,13-heptaenylidene)ethyl]propanamide?
The canonical SMILES for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)ethyl]propanamide is CC(C(=O)NCC=C1c2ccccc2C=Cc2ccccc21)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),3,5,7,9,11,13-heptaenylidene)ethyl]propanamide?
The InChIKey is VYMCRSBPKJYBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O3S/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/h3-15,17-18,30H,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),3,5,7,9,11,13-heptaenylidene)ethyl]propanamide?
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)ethyl]propanamide has a molecular weight of 476.57 g/mol, XLogP of 5.03, 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),3,5,7,9,11,13-heptaenylidene)ethyl]propanamide is sourced from PubChem (CID 57396570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).