N-[3-(3,4-dimethylphenyl)propyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide

C21H27FN2O3S — CID 11188966

IUPACN-[3-(3,4-dimethylphenyl)propyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
SMILESCc1ccc(CCCNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)cc1C
InChIInChI=1S/C21H27FN2O3S/c1-14-7-8-17(12-15(14)2)6-5-11-23-21(25)16(3)18-9-10-20(19(22)13-18)24-28(4,26)27/h7-10,12-13,16,24H,5-6,11H2,1-4H3,(H,23,25)
InChIKeyJYJFYPANGZFUDB-UHFFFAOYSA-N
MW406.52 g/mol
LogP3.67
Rot. Bonds8

About N-[3-(3,4-dimethylphenyl)propyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide

N-[3-(3,4-dimethylphenyl)propyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (PubChem CID 11188966) has the molecular formula C21H27FN2O3S and a molecular weight of 406.52 g/mol. Its IUPAC name is N-[3-(3,4-dimethylphenyl)propyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.

Molecular Properties

Compound NameN-[3-(3,4-dimethylphenyl)propyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
PubChem CID11188966
Molecular FormulaC21H27FN2O3S
Molecular Weight406.52 g/mol
Exact Mass406.17
IUPAC NameN-[3-(3,4-dimethylphenyl)propyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
SMILESCc1ccc(CCCNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)cc1C
InChIInChI=1S/C21H27FN2O3S/c1-14-7-8-17(12-15(14)2)6-5-11-23-21(25)16(3)18-9-10-20(19(22)13-18)24-28(4,26)27/h7-10,12-13,16,24H,5-6,11H2,1-4H3,(H,23,25)
InChIKeyJYJFYPANGZFUDB-UHFFFAOYSA-N
XLogP3.67
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dimethylphenyl)propyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The IUPAC name of N-[3-(3,4-dimethylphenyl)propyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (CID 11188966) is N-[3-(3,4-dimethylphenyl)propyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.
What is the SMILES notation for N-[3-(3,4-dimethylphenyl)propyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The canonical SMILES for N-[3-(3,4-dimethylphenyl)propyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is Cc1ccc(CCCNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)cc1C.
What is the InChIKey of N-[3-(3,4-dimethylphenyl)propyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The InChIKey is JYJFYPANGZFUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O3S/c1-14-7-8-17(12-15(14)2)6-5-11-23-21(25)16(3)18-9-10-20(19(22)13-18)24-28(4,26)27/h7-10,12-13,16,24H,5-6,11H2,1-4H3,(H,23,25).
What are the key properties of N-[3-(3,4-dimethylphenyl)propyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
N-[3-(3,4-dimethylphenyl)propyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide has a molecular weight of 406.52 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dimethylphenyl)propyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is sourced from PubChem (CID 11188966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).