N-[4-[(N-ethylsulfonyl-3,4-dimethylanilino)methyl]phenyl]-4-fluorobenzamide

C24H25FN2O3S — CID 66715266

IUPACN-[4-[(N-ethylsulfonyl-3,4-dimethylanilino)methyl]phenyl]-4-fluorobenzamide
SMILESCCS(=O)(=O)N(Cc1ccc(NC(=O)c2ccc(F)cc2)cc1)c1ccc(C)c(C)c1
InChIInChI=1S/C24H25FN2O3S/c1-4-31(29,30)27(23-14-5-17(2)18(3)15-23)16-19-6-12-22(13-7-19)26-24(28)20-8-10-21(25)11-9-20/h5-15H,4,16H2,1-3H3,(H,26,28)
InChIKeyNNNVMHLERLNLSY-UHFFFAOYSA-N
MW440.54 g/mol
LogP5.05
Rot. Bonds7

About N-[4-[(N-ethylsulfonyl-3,4-dimethylanilino)methyl]phenyl]-4-fluorobenzamide

N-[4-[(N-ethylsulfonyl-3,4-dimethylanilino)methyl]phenyl]-4-fluorobenzamide (PubChem CID 66715266) has the molecular formula C24H25FN2O3S and a molecular weight of 440.54 g/mol. Its IUPAC name is N-[4-[(N-ethylsulfonyl-3,4-dimethylanilino)methyl]phenyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[(N-ethylsulfonyl-3,4-dimethylanilino)methyl]phenyl]-4-fluorobenzamide
PubChem CID66715266
Molecular FormulaC24H25FN2O3S
Molecular Weight440.54 g/mol
Exact Mass440.16
IUPAC NameN-[4-[(N-ethylsulfonyl-3,4-dimethylanilino)methyl]phenyl]-4-fluorobenzamide
SMILESCCS(=O)(=O)N(Cc1ccc(NC(=O)c2ccc(F)cc2)cc1)c1ccc(C)c(C)c1
InChIInChI=1S/C24H25FN2O3S/c1-4-31(29,30)27(23-14-5-17(2)18(3)15-23)16-19-6-12-22(13-7-19)26-24(28)20-8-10-21(25)11-9-20/h5-15H,4,16H2,1-3H3,(H,26,28)
InChIKeyNNNVMHLERLNLSY-UHFFFAOYSA-N
XLogP5.05
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-[4-[(N-ethylsulfonyl-3,4-dimethylanilino)methyl]phenyl]-4-methoxybenzamide
CID 66715152
N-[4-[(N-ethylsulfonyl-3,4-dimethylanilino)methyl]phenyl]-2-methoxybenzamide
CID 66715123
N-(3,4-difluorophenyl)-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 53280605
N-[4-[[N-(benzenesulfonyl)-3,4-dimethylanilino]methyl]phenyl]benzamide
CID 66715371
4-[(3,4-dimethyl-N-propylsulfonylanilino)methyl]-N-(2-methoxyphenyl)benzamide
CID 56832585
N-[4-[[N-(benzenesulfonyl)-3,4-dimethylanilino]methyl]phenyl]-4-chlorobenzamide
CID 66714993
N-[4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]phenyl]-3-methylbenzamide
CID 56832954
N-(2,6-difluorophenyl)-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 2206398
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-(2,5-dimethylphenyl)benzamide
CID 2884397
N-[2-(3,4-dimethyl-N-methylsulfonylanilino)ethyl]-4-fluorobenzamide
CID 113068914
N-(4-fluorophenyl)-4-[methyl(methylsulfonyl)amino]benzamide
CID 900640
N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 28588336

Frequently Asked Questions

What is the IUPAC name of N-[4-[(N-ethylsulfonyl-3,4-dimethylanilino)methyl]phenyl]-4-fluorobenzamide?
The IUPAC name of N-[4-[(N-ethylsulfonyl-3,4-dimethylanilino)methyl]phenyl]-4-fluorobenzamide (CID 66715266) is N-[4-[(N-ethylsulfonyl-3,4-dimethylanilino)methyl]phenyl]-4-fluorobenzamide.
What is the SMILES notation for N-[4-[(N-ethylsulfonyl-3,4-dimethylanilino)methyl]phenyl]-4-fluorobenzamide?
The canonical SMILES for N-[4-[(N-ethylsulfonyl-3,4-dimethylanilino)methyl]phenyl]-4-fluorobenzamide is CCS(=O)(=O)N(Cc1ccc(NC(=O)c2ccc(F)cc2)cc1)c1ccc(C)c(C)c1.
What is the InChIKey of N-[4-[(N-ethylsulfonyl-3,4-dimethylanilino)methyl]phenyl]-4-fluorobenzamide?
The InChIKey is NNNVMHLERLNLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O3S/c1-4-31(29,30)27(23-14-5-17(2)18(3)15-23)16-19-6-12-22(13-7-19)26-24(28)20-8-10-21(25)11-9-20/h5-15H,4,16H2,1-3H3,(H,26,28).
What are the key properties of N-[4-[(N-ethylsulfonyl-3,4-dimethylanilino)methyl]phenyl]-4-fluorobenzamide?
N-[4-[(N-ethylsulfonyl-3,4-dimethylanilino)methyl]phenyl]-4-fluorobenzamide has a molecular weight of 440.54 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(N-ethylsulfonyl-3,4-dimethylanilino)methyl]phenyl]-4-fluorobenzamide is sourced from PubChem (CID 66715266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).