3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfamoyl]-N-[(4-methylphenyl)methyl]benzamide

C27H26N4O4S — CID 170412146

IUPAC3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfamoyl]-N-[(4-methylphenyl)methyl]benzamide
SMILESCc1ccc(CNC(=O)c2cccc(S(=O)(=O)Nc3nc(-c4c(C)cccc4C)cc(=O)[nH]3)c2)cc1
InChIInChI=1S/C27H26N4O4S/c1-17-10-12-20(13-11-17)16-28-26(33)21-8-5-9-22(14-21)36(34,35)31-27-29-23(15-24(32)30-27)25-18(2)6-4-7-19(25)3/h4-15H,16H2,1-3H3,(H,28,33)(H2,29,30,31,32)
InChIKeyPFGYBGGJMLUQDD-UHFFFAOYSA-N
MW502.60 g/mol
LogP4.09
Rot. Bonds7

About 3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfamoyl]-N-[(4-methylphenyl)methyl]benzamide

3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfamoyl]-N-[(4-methylphenyl)methyl]benzamide (PubChem CID 170412146) has the molecular formula C27H26N4O4S and a molecular weight of 502.60 g/mol. Its IUPAC name is 3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfamoyl]-N-[(4-methylphenyl)methyl]benzamide.

Molecular Properties

Compound Name3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfamoyl]-N-[(4-methylphenyl)methyl]benzamide
PubChem CID170412146
Molecular FormulaC27H26N4O4S
Molecular Weight502.60 g/mol
Exact Mass502.17
IUPAC Name3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfamoyl]-N-[(4-methylphenyl)methyl]benzamide
SMILESCc1ccc(CNC(=O)c2cccc(S(=O)(=O)Nc3nc(-c4c(C)cccc4C)cc(=O)[nH]3)c2)cc1
InChIInChI=1S/C27H26N4O4S/c1-17-10-12-20(13-11-17)16-28-26(33)21-8-5-9-22(14-21)36(34,35)31-27-29-23(15-24(32)30-27)25-18(2)6-4-7-19(25)3/h4-15H,16H2,1-3H3,(H,28,33)(H2,29,30,31,32)
InChIKeyPFGYBGGJMLUQDD-UHFFFAOYSA-N
XLogP4.09
TPSA121.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.60
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-3-[[4-(2-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfamoyl]benzamide
CID 170411201
N-[(3S)-1-benzylpiperidin-3-yl]-3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfamoyl]benzamide
CID 163243759
3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfamoyl]-N-methyl-N-[4-(propan-2-ylamino)cyclohexyl]benzamide
CID 170418644
3-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-N-[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]benzenesulfonamide
CID 163246310
3-[(4-methylphenyl)sulfamoyl]-N-[[4-(methylsulfonylmethyl)phenyl]methyl]benzamide
CID 55948380
3-[(4-methylphenyl)methylsulfamoyl]-N-(pyridin-4-ylmethyl)benzamide
CID 109064600
N-[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]-3-(4-spiro[3.4]octan-2-yl-1,4-diazepane-1-carbonyl)benzenesulfonamide
CID 170667381
N-[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]-3-[4-(4-fluorocyclohexyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
CID 170667492
N-[(4-fluorophenyl)methyl]-3-(propan-2-ylsulfamoyl)benzamide
CID 26796224
3-(3-methylbutylsulfamoyl)-N-[(4-methylphenyl)methyl]benzamide
CID 109064621
3-[(7R)-4-benzyl-7-(2-methylpropyl)-1,4-diazepane-1-carbonyl]-N-[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]benzenesulfonamide;molecular hydrogen
CID 163246473
N-[(4-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 18158891

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfamoyl]-N-[(4-methylphenyl)methyl]benzamide?
The IUPAC name of 3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfamoyl]-N-[(4-methylphenyl)methyl]benzamide (CID 170412146) is 3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfamoyl]-N-[(4-methylphenyl)methyl]benzamide.
What is the SMILES notation for 3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfamoyl]-N-[(4-methylphenyl)methyl]benzamide?
The canonical SMILES for 3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfamoyl]-N-[(4-methylphenyl)methyl]benzamide is Cc1ccc(CNC(=O)c2cccc(S(=O)(=O)Nc3nc(-c4c(C)cccc4C)cc(=O)[nH]3)c2)cc1.
What is the InChIKey of 3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfamoyl]-N-[(4-methylphenyl)methyl]benzamide?
The InChIKey is PFGYBGGJMLUQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4S/c1-17-10-12-20(13-11-17)16-28-26(33)21-8-5-9-22(14-21)36(34,35)31-27-29-23(15-24(32)30-27)25-18(2)6-4-7-19(25)3/h4-15H,16H2,1-3H3,(H,28,33)(H2,29,30,31,32).
What are the key properties of 3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfamoyl]-N-[(4-methylphenyl)methyl]benzamide?
3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfamoyl]-N-[(4-methylphenyl)methyl]benzamide has a molecular weight of 502.60 g/mol, XLogP of 4.09, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfamoyl]-N-[(4-methylphenyl)methyl]benzamide is sourced from PubChem (CID 170412146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).