4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(4-fluorophenyl)ethyl]benzamide

C25H27FN2O3S — CID 53287557

IUPAC4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(4-fluorophenyl)ethyl]benzamide
SMILESCc1ccc(C)c(N(Cc2ccc(C(=O)NC(C)c3ccc(F)cc3)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C25H27FN2O3S/c1-17-5-6-18(2)24(15-17)28(32(4,30)31)16-20-7-9-22(10-8-20)25(29)27-19(3)21-11-13-23(26)14-12-21/h5-15,19H,16H2,1-4H3,(H,27,29)
InChIKeyDGIOJAFKSPBSDY-UHFFFAOYSA-N
MW454.57 g/mol
LogP4.90
Rot. Bonds7

About 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(4-fluorophenyl)ethyl]benzamide

4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(4-fluorophenyl)ethyl]benzamide (PubChem CID 53287557) has the molecular formula C25H27FN2O3S and a molecular weight of 454.57 g/mol. Its IUPAC name is 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(4-fluorophenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(4-fluorophenyl)ethyl]benzamide
PubChem CID53287557
Molecular FormulaC25H27FN2O3S
Molecular Weight454.57 g/mol
Exact Mass454.17
IUPAC Name4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(4-fluorophenyl)ethyl]benzamide
SMILESCc1ccc(C)c(N(Cc2ccc(C(=O)NC(C)c3ccc(F)cc3)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C25H27FN2O3S/c1-17-5-6-18(2)24(15-17)28(32(4,30)31)16-20-7-9-22(10-8-20)25(29)27-19(3)21-11-13-23(26)14-12-21/h5-15,19H,16H2,1-4H3,(H,27,29)
InChIKeyDGIOJAFKSPBSDY-UHFFFAOYSA-N
XLogP4.90
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 125081962
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide
CID 99132572
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]benzamide
CID 100589214
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 100571603
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide
CID 133220319
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzamide
CID 125048994
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(2-methoxyphenyl)ethyl]benzamide
CID 133210617
N-[1-(4-ethylphenyl)ethyl]-4-[(4-fluorophenyl)methyl-methylsulfonylamino]benzamide
CID 133261991
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide
CID 125049688
4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-fluorophenyl)ethyl]butanamide
CID 92685083
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1S)-1-(4-ethylphenyl)ethyl]benzamide
CID 100765407
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(2R)-1-phenoxypropan-2-yl]benzamide
CID 125058712

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(4-fluorophenyl)ethyl]benzamide?
The IUPAC name of 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(4-fluorophenyl)ethyl]benzamide (CID 53287557) is 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(4-fluorophenyl)ethyl]benzamide.
What is the SMILES notation for 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(4-fluorophenyl)ethyl]benzamide?
The canonical SMILES for 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(4-fluorophenyl)ethyl]benzamide is Cc1ccc(C)c(N(Cc2ccc(C(=O)NC(C)c3ccc(F)cc3)cc2)S(C)(=O)=O)c1.
What is the InChIKey of 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(4-fluorophenyl)ethyl]benzamide?
The InChIKey is DGIOJAFKSPBSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O3S/c1-17-5-6-18(2)24(15-17)28(32(4,30)31)16-20-7-9-22(10-8-20)25(29)27-19(3)21-11-13-23(26)14-12-21/h5-15,19H,16H2,1-4H3,(H,27,29).
What are the key properties of 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(4-fluorophenyl)ethyl]benzamide?
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(4-fluorophenyl)ethyl]benzamide has a molecular weight of 454.57 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(4-fluorophenyl)ethyl]benzamide is sourced from PubChem (CID 53287557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).