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

C28H34N2O3S — CID 133220319

IUPAC4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide
SMILESCc1ccc(C)c(N(Cc2ccc(C(=O)NC(C)c3cc(C)c(C)cc3C)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C28H34N2O3S/c1-18-8-9-19(2)27(14-18)30(34(7,32)33)17-24-10-12-25(13-11-24)28(31)29-23(6)26-16-21(4)20(3)15-22(26)5/h8-16,23H,17H2,1-7H3,(H,29,31)
InChIKeyUBQOVWTVDMDGRU-UHFFFAOYSA-N
MW478.66 g/mol
LogP5.69
Rot. Bonds7

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

4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide (PubChem CID 133220319) has the molecular formula C28H34N2O3S and a molecular weight of 478.66 g/mol. Its IUPAC name is 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide
PubChem CID133220319
Molecular FormulaC28H34N2O3S
Molecular Weight478.66 g/mol
Exact Mass478.23
IUPAC Name4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide
SMILESCc1ccc(C)c(N(Cc2ccc(C(=O)NC(C)c3cc(C)c(C)cc3C)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C28H34N2O3S/c1-18-8-9-19(2)27(14-18)30(34(7,32)33)17-24-10-12-25(13-11-24)28(31)29-23(6)26-16-21(4)20(3)15-22(26)5/h8-16,23H,17H2,1-7H3,(H,29,31)
InChIKeyUBQOVWTVDMDGRU-UHFFFAOYSA-N
XLogP5.69
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.66
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(2-methoxyphenyl)ethyl]benzamide
CID 133210617
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 100571603
4-[(3-methyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]benzamide
CID 125077384
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(2,5-dimethylphenyl)ethyl]benzamide
CID 53280500
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 53287557
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
N-[1-(2,4-dimethylphenyl)ethyl]-4-[(2-ethoxy-N-methylsulfonylanilino)methyl]benzamide
CID 53287290
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(3,4-dimethylphenoxy)propan-2-yl]benzamide
CID 133161598
4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]benzamide
CID 28635270
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-[(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-(2,4,5-trimethylphenyl)ethyl]benzamide?
The IUPAC name of 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide (CID 133220319) is 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide.
What is the SMILES notation for 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide?
The canonical SMILES for 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide is Cc1ccc(C)c(N(Cc2ccc(C(=O)NC(C)c3cc(C)c(C)cc3C)cc2)S(C)(=O)=O)c1.
What is the InChIKey of 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide?
The InChIKey is UBQOVWTVDMDGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O3S/c1-18-8-9-19(2)27(14-18)30(34(7,32)33)17-24-10-12-25(13-11-24)28(31)29-23(6)26-16-21(4)20(3)15-22(26)5/h8-16,23H,17H2,1-7H3,(H,29,31).
What are the key properties of 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide?
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide has a molecular weight of 478.66 g/mol, XLogP of 5.69, 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-(2,4,5-trimethylphenyl)ethyl]benzamide is sourced from PubChem (CID 133220319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).