N-benzyl-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide

C22H22N4O4S — CID 505068

IUPACN-benzyl-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide
SMILESCN(C)S(=O)(=O)c1cccc(N(Cc2ccccc2)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C22H22N4O4S/c1-25(2)31(29,30)19-11-6-10-18(14-19)26(16-17-8-4-3-5-9-17)21(28)15-20(27)22-23-12-7-13-24-22/h3-14H,15-16H2,1-2H3
InChIKeyYWEWCPUPKVNPLO-UHFFFAOYSA-N
MW438.51 g/mol
LogP2.53
Rot. Bonds8

About N-benzyl-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide

N-benzyl-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide (PubChem CID 505068) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is N-benzyl-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide.

Molecular Properties

Compound NameN-benzyl-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide
PubChem CID505068
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC NameN-benzyl-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide
SMILESCN(C)S(=O)(=O)c1cccc(N(Cc2ccccc2)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C22H22N4O4S/c1-25(2)31(29,30)19-11-6-10-18(14-19)26(16-17-8-4-3-5-9-17)21(28)15-20(27)22-23-12-7-13-24-22/h3-14H,15-16H2,1-2H3
InChIKeyYWEWCPUPKVNPLO-UHFFFAOYSA-N
XLogP2.53
TPSA100.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[(4-cyanophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide
CID 505132
N-[3-(dimethylsulfamoyl)phenyl]-3-(4-methylpyrimidin-2-yl)-N-(naphthalen-2-ylmethyl)-3-oxopropanamide
CID 505038
N-[3-(dimethylsulfamoyl)phenyl]-3-(5-ethylpyrimidin-2-yl)-N-(naphthalen-2-ylmethyl)-3-oxopropanamide
CID 505036
3-[(4-chlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide
CID 505205
N-(naphthalen-2-ylmethyl)-3-oxo-N-[4-(1-phenylpropan-2-ylsulfonyl)phenyl]-3-pyrimidin-2-ylpropanamide
CID 505081
N-benzyl-2-[[5-(dimethylsulfamoyl)-2-pyridinyl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 18775229
N,N-diethyl-3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide
CID 505010
N-benzyl-2-[[5-(dimethylsulfamoyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide
CID 24571736
N-benzyl-4-(dimethylsulfamoyl)-N-phenylbenzamide
CID 26731454
N-(3-hydroxypropyl)-N-methyl-3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide
CID 505092
benzyl-[3-[methyl-[3-(prop-2-enoylamino)propyl]sulfamoyl]phenyl]carbamic acid
CID 89237490
(2S)-N-benzyl-2-[[3-(dimethylsulfamoyl)phenyl]methylsulfanyl]-N-methylpropanamide
CID 94038343

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide?
The IUPAC name of N-benzyl-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide (CID 505068) is N-benzyl-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide.
What is the SMILES notation for N-benzyl-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide?
The canonical SMILES for N-benzyl-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide is CN(C)S(=O)(=O)c1cccc(N(Cc2ccccc2)C(=O)CC(=O)c2ncccn2)c1.
What is the InChIKey of N-benzyl-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide?
The InChIKey is YWEWCPUPKVNPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-25(2)31(29,30)19-11-6-10-18(14-19)26(16-17-8-4-3-5-9-17)21(28)15-20(27)22-23-12-7-13-24-22/h3-14H,15-16H2,1-2H3.
What are the key properties of N-benzyl-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide?
N-benzyl-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide has a molecular weight of 438.51 g/mol, XLogP of 2.53, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide is sourced from PubChem (CID 505068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).