N-methyl-3-[[2-(4-methylanilino)-2-oxoethyl]sulfonylmethyl]-N-(2-pyridin-4-ylethyl)benzamide

C25H27N3O4S — CID 39076615

IUPACN-methyl-3-[[2-(4-methylanilino)-2-oxoethyl]sulfonylmethyl]-N-(2-pyridin-4-ylethyl)benzamide
SMILESCc1ccc(NC(=O)CS(=O)(=O)Cc2cccc(C(=O)N(C)CCc3ccncc3)c2)cc1
InChIInChI=1S/C25H27N3O4S/c1-19-6-8-23(9-7-19)27-24(29)18-33(31,32)17-21-4-3-5-22(16-21)25(30)28(2)15-12-20-10-13-26-14-11-20/h3-11,13-14,16H,12,15,17-18H2,1-2H3,(H,27,29)
InChIKeyVRYYKVWINUIMJA-UHFFFAOYSA-N
MW465.58 g/mol
LogP3.26
Rot. Bonds9

About N-methyl-3-[[2-(4-methylanilino)-2-oxoethyl]sulfonylmethyl]-N-(2-pyridin-4-ylethyl)benzamide

N-methyl-3-[[2-(4-methylanilino)-2-oxoethyl]sulfonylmethyl]-N-(2-pyridin-4-ylethyl)benzamide (PubChem CID 39076615) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is N-methyl-3-[[2-(4-methylanilino)-2-oxoethyl]sulfonylmethyl]-N-(2-pyridin-4-ylethyl)benzamide.

Molecular Properties

Compound NameN-methyl-3-[[2-(4-methylanilino)-2-oxoethyl]sulfonylmethyl]-N-(2-pyridin-4-ylethyl)benzamide
PubChem CID39076615
Molecular FormulaC25H27N3O4S
Molecular Weight465.58 g/mol
Exact Mass465.17
IUPAC NameN-methyl-3-[[2-(4-methylanilino)-2-oxoethyl]sulfonylmethyl]-N-(2-pyridin-4-ylethyl)benzamide
SMILESCc1ccc(NC(=O)CS(=O)(=O)Cc2cccc(C(=O)N(C)CCc3ccncc3)c2)cc1
InChIInChI=1S/C25H27N3O4S/c1-19-6-8-23(9-7-19)27-24(29)18-33(31,32)17-21-4-3-5-22(16-21)25(30)28(2)15-12-20-10-13-26-14-11-20/h3-11,13-14,16H,12,15,17-18H2,1-2H3,(H,27,29)
InChIKeyVRYYKVWINUIMJA-UHFFFAOYSA-N
XLogP3.26
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[2-(4-methylanilino)-2-oxoethyl]sulfonylmethyl]benzoate
CID 7731250
2-[(3-bromophenyl)methylsulfonyl]-N-(4-methylphenyl)acetamide
CID 7731168
N-[(4-fluorophenyl)methyl]-3-[[2-(4-methylanilino)-2-oxoethyl]sulfonylmethyl]benzamide
CID 39083783
3-N-methyl-1-N-(2-phenylethyl)-3-N-(2-pyridin-4-ylethyl)benzene-1,3-dicarboxamide
CID 109055260
1-N-(3-chlorophenyl)-3-N-methyl-3-N-(2-pyridin-4-ylethyl)benzene-1,3-dicarboxamide
CID 109055552
N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3-(methylsulfonylmethyl)benzamide
CID 9426942
1-N-cyclopropyl-3-N-methyl-3-N-(2-pyridin-4-ylethyl)benzene-1,3-dicarboxamide
CID 109050711
N-butyl-N-methyl-3-[methyl(2-pyridin-4-ylethyl)sulfamoyl]benzamide
CID 109065020
N-methyl-5-(3-methylanilino)-N-(2-pyridin-4-ylethyl)pyridine-3-carboxamide
CID 109236995
4-N-methyl-2-N-[(3-methylphenyl)methyl]-4-N-(2-pyridin-4-ylethyl)pyridine-2,4-dicarboxamide
CID 109085775
N-(3-acetylphenyl)-3-[methyl(2-pyridin-4-ylethyl)amino]propanamide
CID 109026236
N-(3-acetylphenyl)-N'-methyl-N'-(2-pyridin-4-ylethyl)oxamide
CID 108985626

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[[2-(4-methylanilino)-2-oxoethyl]sulfonylmethyl]-N-(2-pyridin-4-ylethyl)benzamide?
The IUPAC name of N-methyl-3-[[2-(4-methylanilino)-2-oxoethyl]sulfonylmethyl]-N-(2-pyridin-4-ylethyl)benzamide (CID 39076615) is N-methyl-3-[[2-(4-methylanilino)-2-oxoethyl]sulfonylmethyl]-N-(2-pyridin-4-ylethyl)benzamide.
What is the SMILES notation for N-methyl-3-[[2-(4-methylanilino)-2-oxoethyl]sulfonylmethyl]-N-(2-pyridin-4-ylethyl)benzamide?
The canonical SMILES for N-methyl-3-[[2-(4-methylanilino)-2-oxoethyl]sulfonylmethyl]-N-(2-pyridin-4-ylethyl)benzamide is Cc1ccc(NC(=O)CS(=O)(=O)Cc2cccc(C(=O)N(C)CCc3ccncc3)c2)cc1.
What is the InChIKey of N-methyl-3-[[2-(4-methylanilino)-2-oxoethyl]sulfonylmethyl]-N-(2-pyridin-4-ylethyl)benzamide?
The InChIKey is VRYYKVWINUIMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4S/c1-19-6-8-23(9-7-19)27-24(29)18-33(31,32)17-21-4-3-5-22(16-21)25(30)28(2)15-12-20-10-13-26-14-11-20/h3-11,13-14,16H,12,15,17-18H2,1-2H3,(H,27,29).
What are the key properties of N-methyl-3-[[2-(4-methylanilino)-2-oxoethyl]sulfonylmethyl]-N-(2-pyridin-4-ylethyl)benzamide?
N-methyl-3-[[2-(4-methylanilino)-2-oxoethyl]sulfonylmethyl]-N-(2-pyridin-4-ylethyl)benzamide has a molecular weight of 465.58 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[[2-(4-methylanilino)-2-oxoethyl]sulfonylmethyl]-N-(2-pyridin-4-ylethyl)benzamide is sourced from PubChem (CID 39076615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).