2,4-difluoro-N-[4-[[(1R)-1-(4-methylsulfonylphenyl)ethyl]amino]-4-oxobutyl]benzamide

C20H22F2N2O4S — CID 25489927

IUPAC2,4-difluoro-N-[4-[[(1R)-1-(4-methylsulfonylphenyl)ethyl]amino]-4-oxobutyl]benzamide
SMILESC[C@@H](NC(=O)CCCNC(=O)c1ccc(F)cc1F)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H22F2N2O4S/c1-13(14-5-8-16(9-6-14)29(2,27)28)24-19(25)4-3-11-23-20(26)17-10-7-15(21)12-18(17)22/h5-10,12-13H,3-4,11H2,1-2H3,(H,23,26)(H,24,25)/t13-/m1/s1
InChIKeyFJVYVPJNTKAZSC-CYBMUJFWSA-N
MW424.47 g/mol
LogP2.76
Rot. Bonds8

About 2,4-difluoro-N-[4-[[(1R)-1-(4-methylsulfonylphenyl)ethyl]amino]-4-oxobutyl]benzamide

2,4-difluoro-N-[4-[[(1R)-1-(4-methylsulfonylphenyl)ethyl]amino]-4-oxobutyl]benzamide (PubChem CID 25489927) has the molecular formula C20H22F2N2O4S and a molecular weight of 424.47 g/mol. Its IUPAC name is 2,4-difluoro-N-[4-[[(1R)-1-(4-methylsulfonylphenyl)ethyl]amino]-4-oxobutyl]benzamide.

Molecular Properties

Compound Name2,4-difluoro-N-[4-[[(1R)-1-(4-methylsulfonylphenyl)ethyl]amino]-4-oxobutyl]benzamide
PubChem CID25489927
Molecular FormulaC20H22F2N2O4S
Molecular Weight424.47 g/mol
Exact Mass424.13
IUPAC Name2,4-difluoro-N-[4-[[(1R)-1-(4-methylsulfonylphenyl)ethyl]amino]-4-oxobutyl]benzamide
SMILESC[C@@H](NC(=O)CCCNC(=O)c1ccc(F)cc1F)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H22F2N2O4S/c1-13(14-5-8-16(9-6-14)29(2,27)28)24-19(25)4-3-11-23-20(26)17-10-7-15(21)12-18(17)22/h5-10,12-13H,3-4,11H2,1-2H3,(H,23,26)(H,24,25)/t13-/m1/s1
InChIKeyFJVYVPJNTKAZSC-CYBMUJFWSA-N
XLogP2.76
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-difluoro-N-[3-[1-(4-methylphenyl)ethylamino]-3-oxopropyl]benzamide
CID 46586720
2,4-difluoro-N-[4-[[1-(4-fluorophenyl)-2-methylpropyl]amino]-4-oxobutyl]benzamide
CID 24625565
2,4-difluoro-N-[4-(3-methylbutylamino)-4-oxobutyl]benzamide
CID 78803699
2,4-difluoro-N-[3-oxo-3-[1-(3,4,5-trimethoxyphenyl)ethylamino]propyl]benzamide
CID 55709547
2,4-difluoro-N-[3-(3-methylbutan-2-ylamino)-3-oxopropyl]benzamide
CID 43039090
N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-3-oxopropyl]-2,4-difluorobenzamide
CID 51192686
3-(4-fluorophenyl)-N-[1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 18096269
(2S)-2-[4-[(2,4-difluorobenzoyl)amino]butanoylamino]hexanoic acid
CID 120615201
N-[2-[1-(3,4-difluorophenyl)ethylamino]-2-oxoethyl]-2,4-difluorobenzamide
CID 24594828
2,4-difluoro-N-[3-(2-methyl-5-methylsulfonylanilino)-3-oxopropyl]benzamide
CID 26811616
3-[(3,4-difluorophenyl)sulfonylamino]-N-[1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 24552138
2,4-difluoro-N-[4-oxo-4-(3-propan-2-ylanilino)butyl]benzamide
CID 55376253

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[4-[[(1R)-1-(4-methylsulfonylphenyl)ethyl]amino]-4-oxobutyl]benzamide?
The IUPAC name of 2,4-difluoro-N-[4-[[(1R)-1-(4-methylsulfonylphenyl)ethyl]amino]-4-oxobutyl]benzamide (CID 25489927) is 2,4-difluoro-N-[4-[[(1R)-1-(4-methylsulfonylphenyl)ethyl]amino]-4-oxobutyl]benzamide.
What is the SMILES notation for 2,4-difluoro-N-[4-[[(1R)-1-(4-methylsulfonylphenyl)ethyl]amino]-4-oxobutyl]benzamide?
The canonical SMILES for 2,4-difluoro-N-[4-[[(1R)-1-(4-methylsulfonylphenyl)ethyl]amino]-4-oxobutyl]benzamide is C[C@@H](NC(=O)CCCNC(=O)c1ccc(F)cc1F)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2,4-difluoro-N-[4-[[(1R)-1-(4-methylsulfonylphenyl)ethyl]amino]-4-oxobutyl]benzamide?
The InChIKey is FJVYVPJNTKAZSC-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H22F2N2O4S/c1-13(14-5-8-16(9-6-14)29(2,27)28)24-19(25)4-3-11-23-20(26)17-10-7-15(21)12-18(17)22/h5-10,12-13H,3-4,11H2,1-2H3,(H,23,26)(H,24,25)/t13-/m1/s1.
What are the key properties of 2,4-difluoro-N-[4-[[(1R)-1-(4-methylsulfonylphenyl)ethyl]amino]-4-oxobutyl]benzamide?
2,4-difluoro-N-[4-[[(1R)-1-(4-methylsulfonylphenyl)ethyl]amino]-4-oxobutyl]benzamide has a molecular weight of 424.47 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[4-[[(1R)-1-(4-methylsulfonylphenyl)ethyl]amino]-4-oxobutyl]benzamide is sourced from PubChem (CID 25489927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).