2-methyl-3-(4-methylphenyl)-N-[1-(2-methylpyrimidin-5-yl)ethyl]-5-(1-pyrrolidin-1-ylprop-2-enylsulfonyl)benzamide

C29H34N4O3S — CID 174733771

IUPAC2-methyl-3-(4-methylphenyl)-N-[1-(2-methylpyrimidin-5-yl)ethyl]-5-(1-pyrrolidin-1-ylprop-2-enylsulfonyl)benzamide
SMILESC=CC(N1CCCC1)S(=O)(=O)c1cc(C(=O)NC(C)c2cnc(C)nc2)c(C)c(-c2ccc(C)cc2)c1
InChIInChI=1S/C29H34N4O3S/c1-6-28(33-13-7-8-14-33)37(35,36)25-15-26(23-11-9-19(2)10-12-23)20(3)27(16-25)29(34)32-21(4)24-17-30-22(5)31-18-24/h6,9-12,15-18,21,28H,1,7-8,13-14H2,2-5H3,(H,32,34)
InChIKeyHEYFXBLDYIFTKX-UHFFFAOYSA-N
MW518.68 g/mol
LogP4.94
Rot. Bonds8

About 2-methyl-3-(4-methylphenyl)-N-[1-(2-methylpyrimidin-5-yl)ethyl]-5-(1-pyrrolidin-1-ylprop-2-enylsulfonyl)benzamide

2-methyl-3-(4-methylphenyl)-N-[1-(2-methylpyrimidin-5-yl)ethyl]-5-(1-pyrrolidin-1-ylprop-2-enylsulfonyl)benzamide (PubChem CID 174733771) has the molecular formula C29H34N4O3S and a molecular weight of 518.68 g/mol. Its IUPAC name is 2-methyl-3-(4-methylphenyl)-N-[1-(2-methylpyrimidin-5-yl)ethyl]-5-(1-pyrrolidin-1-ylprop-2-enylsulfonyl)benzamide.

Molecular Properties

Compound Name2-methyl-3-(4-methylphenyl)-N-[1-(2-methylpyrimidin-5-yl)ethyl]-5-(1-pyrrolidin-1-ylprop-2-enylsulfonyl)benzamide
PubChem CID174733771
Molecular FormulaC29H34N4O3S
Molecular Weight518.68 g/mol
Exact Mass518.24
IUPAC Name2-methyl-3-(4-methylphenyl)-N-[1-(2-methylpyrimidin-5-yl)ethyl]-5-(1-pyrrolidin-1-ylprop-2-enylsulfonyl)benzamide
SMILESC=CC(N1CCCC1)S(=O)(=O)c1cc(C(=O)NC(C)c2cnc(C)nc2)c(C)c(-c2ccc(C)cc2)c1
InChIInChI=1S/C29H34N4O3S/c1-6-28(33-13-7-8-14-33)37(35,36)25-15-26(23-11-9-19(2)10-12-23)20(3)27(16-25)29(34)32-21(4)24-17-30-22(5)31-18-24/h6,9-12,15-18,21,28H,1,7-8,13-14H2,2-5H3,(H,32,34)
InChIKeyHEYFXBLDYIFTKX-UHFFFAOYSA-N
XLogP4.94
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.68
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(4-methylphenyl)-N-[1-(2-methylpyrimidin-5-yl)ethyl]-5-methylsulfonylbenzamide
CID 67053786
2,6-dimethyl-3-phenyl-5-(1-pyrrolidin-1-ylprop-2-enylsulfonyl)benzoic acid
CID 174724467
3-(3-cyclopentylprop-2-enylsulfonyl)-5-(4-methylphenyl)-N-[1-(2-methylpyrimidin-5-yl)ethyl]benzamide
CID 175286106
5-(azepan-1-ylsulfonyl)-2-chloro-N-[1-(4-methylphenyl)ethyl]benzamide
CID 43908230
2-methyl-N-[1-(4-methylphenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 43875293
2-methyl-N-[(1S)-1-(4-methylphenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 28564653
3-(4-methylphenyl)-N-[1-(2-methylpyrimidin-5-yl)ethyl]-5-(1,3-thiazol-2-yloxy)benzamide
CID 67053788
N-[(1S)-1-(4-methylphenyl)ethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 92882379
N-[(1R)-1-(4-methylphenyl)ethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 92882378
3-(5-methyl-2-pyridinyl)-N-[1-(2-methylpyrimidin-5-yl)ethyl]-5-(3-oxomorpholin-4-yl)benzamide
CID 75096033
3-[2-(dimethylcarbamoyl)phenyl]-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide
CID 45137792
2-methyl-5-[(4-methylphenyl)sulfamoyl]-N-(1-pyridin-3-ylethyl)benzamide
CID 24625202

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(4-methylphenyl)-N-[1-(2-methylpyrimidin-5-yl)ethyl]-5-(1-pyrrolidin-1-ylprop-2-enylsulfonyl)benzamide?
The IUPAC name of 2-methyl-3-(4-methylphenyl)-N-[1-(2-methylpyrimidin-5-yl)ethyl]-5-(1-pyrrolidin-1-ylprop-2-enylsulfonyl)benzamide (CID 174733771) is 2-methyl-3-(4-methylphenyl)-N-[1-(2-methylpyrimidin-5-yl)ethyl]-5-(1-pyrrolidin-1-ylprop-2-enylsulfonyl)benzamide.
What is the SMILES notation for 2-methyl-3-(4-methylphenyl)-N-[1-(2-methylpyrimidin-5-yl)ethyl]-5-(1-pyrrolidin-1-ylprop-2-enylsulfonyl)benzamide?
The canonical SMILES for 2-methyl-3-(4-methylphenyl)-N-[1-(2-methylpyrimidin-5-yl)ethyl]-5-(1-pyrrolidin-1-ylprop-2-enylsulfonyl)benzamide is C=CC(N1CCCC1)S(=O)(=O)c1cc(C(=O)NC(C)c2cnc(C)nc2)c(C)c(-c2ccc(C)cc2)c1.
What is the InChIKey of 2-methyl-3-(4-methylphenyl)-N-[1-(2-methylpyrimidin-5-yl)ethyl]-5-(1-pyrrolidin-1-ylprop-2-enylsulfonyl)benzamide?
The InChIKey is HEYFXBLDYIFTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O3S/c1-6-28(33-13-7-8-14-33)37(35,36)25-15-26(23-11-9-19(2)10-12-23)20(3)27(16-25)29(34)32-21(4)24-17-30-22(5)31-18-24/h6,9-12,15-18,21,28H,1,7-8,13-14H2,2-5H3,(H,32,34).
What are the key properties of 2-methyl-3-(4-methylphenyl)-N-[1-(2-methylpyrimidin-5-yl)ethyl]-5-(1-pyrrolidin-1-ylprop-2-enylsulfonyl)benzamide?
2-methyl-3-(4-methylphenyl)-N-[1-(2-methylpyrimidin-5-yl)ethyl]-5-(1-pyrrolidin-1-ylprop-2-enylsulfonyl)benzamide has a molecular weight of 518.68 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4-methylphenyl)-N-[1-(2-methylpyrimidin-5-yl)ethyl]-5-(1-pyrrolidin-1-ylprop-2-enylsulfonyl)benzamide is sourced from PubChem (CID 174733771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).