4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]butanamide

C19H21F3N2O3S — CID 53287618

IUPAC4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]butanamide
SMILESCC(NC(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O)c1ccc(F)cc1
InChIInChI=1S/C19H21F3N2O3S/c1-13(14-5-7-15(20)8-6-14)23-19(25)4-3-11-24(28(2,26)27)16-9-10-17(21)18(22)12-16/h5-10,12-13H,3-4,11H2,1-2H3,(H,23,25)
InChIKeyKZQDPECHMULJKP-UHFFFAOYSA-N
MW414.45 g/mol
LogP3.53
Rot. Bonds8

About 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]butanamide

4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]butanamide (PubChem CID 53287618) has the molecular formula C19H21F3N2O3S and a molecular weight of 414.45 g/mol. Its IUPAC name is 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]butanamide.

Molecular Properties

Compound Name4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]butanamide
PubChem CID53287618
Molecular FormulaC19H21F3N2O3S
Molecular Weight414.45 g/mol
Exact Mass414.12
IUPAC Name4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]butanamide
SMILESCC(NC(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O)c1ccc(F)cc1
InChIInChI=1S/C19H21F3N2O3S/c1-13(14-5-7-15(20)8-6-14)23-19(25)4-3-11-24(28(2,26)27)16-9-10-17(21)18(22)12-16/h5-10,12-13H,3-4,11H2,1-2H3,(H,23,25)
InChIKeyKZQDPECHMULJKP-UHFFFAOYSA-N
XLogP3.53
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethylphenyl)ethyl]butanamide
CID 100500032
4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]butanamide
CID 99132514
N-[1-(4-fluorophenyl)ethyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 53286813
4-(4-ethoxy-N-methylsulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]butanamide
CID 53286904
4-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide
CID 99131677
N-[1-(4-fluorophenyl)ethyl]-4-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132667262
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 133230308
2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 30253344
4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-fluorophenyl)ethyl]butanamide
CID 92685083
4-(3-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide
CID 99131737
2-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(4-ethylphenyl)ethyl]acetamide
CID 133163045
4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(2-methoxyphenoxy)propan-2-yl]butanamide
CID 133235236

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]butanamide?
The IUPAC name of 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]butanamide (CID 53287618) is 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]butanamide.
What is the SMILES notation for 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]butanamide?
The canonical SMILES for 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]butanamide is CC(NC(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O)c1ccc(F)cc1.
What is the InChIKey of 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]butanamide?
The InChIKey is KZQDPECHMULJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O3S/c1-13(14-5-7-15(20)8-6-14)23-19(25)4-3-11-24(28(2,26)27)16-9-10-17(21)18(22)12-16/h5-10,12-13H,3-4,11H2,1-2H3,(H,23,25).
What are the key properties of 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]butanamide?
4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]butanamide has a molecular weight of 414.45 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]butanamide is sourced from PubChem (CID 53287618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).