4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(3,4-dimethylphenoxy)propan-2-yl]benzamide

C28H34N2O4S — CID 133161598

IUPAC4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(3,4-dimethylphenoxy)propan-2-yl]benzamide
SMILESCc1ccc(C)c(N(Cc2ccc(C(=O)NC(C)COc3ccc(C)c(C)c3)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C28H34N2O4S/c1-19-7-8-21(3)27(15-19)30(35(6,32)33)17-24-10-12-25(13-11-24)28(31)29-23(5)18-34-26-14-9-20(2)22(4)16-26/h7-16,23H,17-18H2,1-6H3,(H,29,31)
InChIKeyQXBGAHSSDXWUKH-UHFFFAOYSA-N
MW494.66 g/mol
LogP5.08
Rot. Bonds9

About 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(3,4-dimethylphenoxy)propan-2-yl]benzamide

4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(3,4-dimethylphenoxy)propan-2-yl]benzamide (PubChem CID 133161598) has the molecular formula C28H34N2O4S and a molecular weight of 494.66 g/mol. Its IUPAC name is 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(3,4-dimethylphenoxy)propan-2-yl]benzamide.

Molecular Properties

Compound Name4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(3,4-dimethylphenoxy)propan-2-yl]benzamide
PubChem CID133161598
Molecular FormulaC28H34N2O4S
Molecular Weight494.66 g/mol
Exact Mass494.22
IUPAC Name4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(3,4-dimethylphenoxy)propan-2-yl]benzamide
SMILESCc1ccc(C)c(N(Cc2ccc(C(=O)NC(C)COc3ccc(C)c(C)c3)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C28H34N2O4S/c1-19-7-8-21(3)27(15-19)30(35(6,32)33)17-24-10-12-25(13-11-24)28(31)29-23(5)18-34-26-14-9-20(2)22(4)16-26/h7-16,23H,17-18H2,1-6H3,(H,29,31)
InChIKeyQXBGAHSSDXWUKH-UHFFFAOYSA-N
XLogP5.08
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.66
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(2R)-1-phenoxypropan-2-yl]benzamide
CID 125058712
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 100571603
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide
CID 99132572
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-[1-(2-methoxyphenyl)ethyl]benzamide
CID 133210617
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-(4-ethoxyphenyl)benzamide
CID 53287885
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 125081962
4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-[(2R)-1-phenoxypropan-2-yl]benzamide
CID 125058669
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 53287557
N-[(2R)-butan-2-yl]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 1131217
N-[1-(3,4-dimethylphenoxy)propan-2-yl]-2,5-dimethylbenzamide
CID 133163829
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(2,5-dimethylphenyl)ethyl]benzamide
CID 53280500

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(3,4-dimethylphenoxy)propan-2-yl]benzamide?
The IUPAC name of 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(3,4-dimethylphenoxy)propan-2-yl]benzamide (CID 133161598) is 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(3,4-dimethylphenoxy)propan-2-yl]benzamide.
What is the SMILES notation for 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(3,4-dimethylphenoxy)propan-2-yl]benzamide?
The canonical SMILES for 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(3,4-dimethylphenoxy)propan-2-yl]benzamide is Cc1ccc(C)c(N(Cc2ccc(C(=O)NC(C)COc3ccc(C)c(C)c3)cc2)S(C)(=O)=O)c1.
What is the InChIKey of 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(3,4-dimethylphenoxy)propan-2-yl]benzamide?
The InChIKey is QXBGAHSSDXWUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O4S/c1-19-7-8-21(3)27(15-19)30(35(6,32)33)17-24-10-12-25(13-11-24)28(31)29-23(5)18-34-26-14-9-20(2)22(4)16-26/h7-16,23H,17-18H2,1-6H3,(H,29,31).
What are the key properties of 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(3,4-dimethylphenoxy)propan-2-yl]benzamide?
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(3,4-dimethylphenoxy)propan-2-yl]benzamide has a molecular weight of 494.66 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(3,4-dimethylphenoxy)propan-2-yl]benzamide is sourced from PubChem (CID 133161598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).