3-(4-methylphenyl)-N-[1-(2-methylpyrimidin-5-yl)ethyl]-5-methylsulfonylbenzamide

C22H23N3O3S — CID 67053786

IUPAC3-(4-methylphenyl)-N-[1-(2-methylpyrimidin-5-yl)ethyl]-5-methylsulfonylbenzamide
SMILESCc1ccc(-c2cc(C(=O)NC(C)c3cnc(C)nc3)cc(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C22H23N3O3S/c1-14-5-7-17(8-6-14)18-9-19(11-21(10-18)29(4,27)28)22(26)25-15(2)20-12-23-16(3)24-13-20/h5-13,15H,1-4H3,(H,25,26)
InChIKeyHNJXALQLZFTFRE-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.65
Rot. Bonds5

About 3-(4-methylphenyl)-N-[1-(2-methylpyrimidin-5-yl)ethyl]-5-methylsulfonylbenzamide

3-(4-methylphenyl)-N-[1-(2-methylpyrimidin-5-yl)ethyl]-5-methylsulfonylbenzamide (PubChem CID 67053786) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is 3-(4-methylphenyl)-N-[1-(2-methylpyrimidin-5-yl)ethyl]-5-methylsulfonylbenzamide.

Molecular Properties

Compound Name3-(4-methylphenyl)-N-[1-(2-methylpyrimidin-5-yl)ethyl]-5-methylsulfonylbenzamide
PubChem CID67053786
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name3-(4-methylphenyl)-N-[1-(2-methylpyrimidin-5-yl)ethyl]-5-methylsulfonylbenzamide
SMILESCc1ccc(-c2cc(C(=O)NC(C)c3cnc(C)nc3)cc(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C22H23N3O3S/c1-14-5-7-17(8-6-14)18-9-19(11-21(10-18)29(4,27)28)22(26)25-15(2)20-12-23-16(3)24-13-20/h5-13,15H,1-4H3,(H,25,26)
InChIKeyHNJXALQLZFTFRE-UHFFFAOYSA-N
XLogP3.65
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-cyclopentylprop-2-enylsulfonyl)-5-(4-methylphenyl)-N-[1-(2-methylpyrimidin-5-yl)ethyl]benzamide
CID 175286106
3-(4-methylphenyl)-N-[1-(2-methylpyrimidin-5-yl)ethyl]-5-(1,3-thiazol-2-yloxy)benzamide
CID 67053788
3-[2-(methoxymethyl)phenyl]-5-(5-methyl-2-pyridinyl)-N-[1-(2-methylpyrimidin-5-yl)ethyl]benzamide
CID 75095972
3-[hydroxy(1,3-thiazol-2-yl)methyl]-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide
CID 58188000
3-[2-(dimethylcarbamoyl)phenyl]-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide
CID 45137792
3-(5-methyl-2-pyridinyl)-N-[1-(2-methylpyrimidin-5-yl)ethyl]-5-(3-oxomorpholin-4-yl)benzamide
CID 75096033
2-methyl-3-(4-methylphenyl)-N-[1-(2-methylpyrimidin-5-yl)ethyl]-5-(1-pyrrolidin-1-ylprop-2-enylsulfonyl)benzamide
CID 174733771
3-(2-cyano-3-fluorophenyl)-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide
CID 45137790
3-(4-methylphenyl)-N-[(1R)-1-(1,3-oxazol-2-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide
CID 59539723
3-cyclohexyl-5-(4-methylphenyl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide
CID 58449362
N-[(1R)-1-(4-methylphenyl)ethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 92882378
N-[(1S)-1-(4-methylphenyl)ethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 92882379

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-N-[1-(2-methylpyrimidin-5-yl)ethyl]-5-methylsulfonylbenzamide?
The IUPAC name of 3-(4-methylphenyl)-N-[1-(2-methylpyrimidin-5-yl)ethyl]-5-methylsulfonylbenzamide (CID 67053786) is 3-(4-methylphenyl)-N-[1-(2-methylpyrimidin-5-yl)ethyl]-5-methylsulfonylbenzamide.
What is the SMILES notation for 3-(4-methylphenyl)-N-[1-(2-methylpyrimidin-5-yl)ethyl]-5-methylsulfonylbenzamide?
The canonical SMILES for 3-(4-methylphenyl)-N-[1-(2-methylpyrimidin-5-yl)ethyl]-5-methylsulfonylbenzamide is Cc1ccc(-c2cc(C(=O)NC(C)c3cnc(C)nc3)cc(S(C)(=O)=O)c2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-N-[1-(2-methylpyrimidin-5-yl)ethyl]-5-methylsulfonylbenzamide?
The InChIKey is HNJXALQLZFTFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-14-5-7-17(8-6-14)18-9-19(11-21(10-18)29(4,27)28)22(26)25-15(2)20-12-23-16(3)24-13-20/h5-13,15H,1-4H3,(H,25,26).
What are the key properties of 3-(4-methylphenyl)-N-[1-(2-methylpyrimidin-5-yl)ethyl]-5-methylsulfonylbenzamide?
3-(4-methylphenyl)-N-[1-(2-methylpyrimidin-5-yl)ethyl]-5-methylsulfonylbenzamide has a molecular weight of 409.51 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-N-[1-(2-methylpyrimidin-5-yl)ethyl]-5-methylsulfonylbenzamide is sourced from PubChem (CID 67053786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).