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

C22H21ClN4O4S — CID 505133

IUPACN-[(3-chlorophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide
SMILESCN(C)S(=O)(=O)c1cccc(N(Cc2cccc(Cl)c2)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C22H21ClN4O4S/c1-26(2)32(30,31)19-9-4-8-18(13-19)27(15-16-6-3-7-17(23)12-16)21(29)14-20(28)22-24-10-5-11-25-22/h3-13H,14-15H2,1-2H3
InChIKeyQJRUCWBTZJRQOI-UHFFFAOYSA-N
MW472.95 g/mol
LogP3.19
Rot. Bonds8

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

N-[(3-chlorophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide (PubChem CID 505133) has the molecular formula C22H21ClN4O4S and a molecular weight of 472.95 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide
PubChem CID505133
Molecular FormulaC22H21ClN4O4S
Molecular Weight472.95 g/mol
Exact Mass472.10
IUPAC NameN-[(3-chlorophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide
SMILESCN(C)S(=O)(=O)c1cccc(N(Cc2cccc(Cl)c2)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C22H21ClN4O4S/c1-26(2)32(30,31)19-9-4-8-18(13-19)27(15-16-6-3-7-17(23)12-16)21(29)14-20(28)22-24-10-5-11-25-22/h3-13H,14-15H2,1-2H3
InChIKeyQJRUCWBTZJRQOI-UHFFFAOYSA-N
XLogP3.19
TPSA100.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.95
LogP ≤ 53.19
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-[3-[methyl(phenyl)sulfamoyl]phenyl]-N-(2-naphthylmethyl)-3-oxo-3-pyrimidin-2-yl-propanamide
CID 505033
N-(3-Diethylsulfamoyl-phenyl)-N-naphthalen-2-ylmethyl-3-oxo-3-pyrimidin-2-yl-propionamide
CID 505049
N-(3,4-Dichloro-benzyl)-3-oxo-N-[3-(2-oxo-2-pyrimidin-2-yl-ethanesulfonyl)-phenyl]-3-pyrimidin-2-yl-propionamide
CID 505147
3-[(3-chlorophenyl)methyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]-N,N-dimethyl-benzamide
CID 505208
N-[4-[[4-[(E)-2-(2-chlorophenyl)ethenyl]pyrimidin-2-yl]sulfamoyl]phenyl]propanamide
CID 5730398
N-(3-Dimethylsulfamoyl-phenyl)-N-naphthalen-2-ylmethyl-3-oxo-3-pyrimidin-2-yl-propionamide
CID 504976
N-(2-naphthylmethyl)-3-oxo-3-pyrimidin-2-yl-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 505031
N-[3-[benzyl(methyl)sulfamoyl]phenyl]-N-(2-naphthylmethyl)-3-oxo-3-pyrimidin-2-yl-propanamide
CID 505034
N-[3-(dimethylsulfamoyl)phenyl]-3-(5-ethylpyrimidin-2-yl)-N-(2-naphthylmethyl)-3-oxo-propanamide
CID 505036
N-[3-(dimethylsulfamoyl)phenyl]-3-(4-methylpyrimidin-2-yl)-N-(2-naphthylmethyl)-3-oxo-propanamide
CID 505038
3-(5-benzylpyrimidin-2-yl)-N-[3-(dimethylsulfamoyl)phenyl]-N-(2-naphthylmethyl)-3-oxo-propanamide
CID 505046
N-[3-[butyl(methyl)sulfamoyl]phenyl]-N-(2-naphthylmethyl)-3-oxo-3-pyrimidin-2-yl-propanamide
CID 505047

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide (CID 505133) is N-[(3-chlorophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide is CN(C)S(=O)(=O)c1cccc(N(Cc2cccc(Cl)c2)C(=O)CC(=O)c2ncccn2)c1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide?
The InChIKey is QJRUCWBTZJRQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O4S/c1-26(2)32(30,31)19-9-4-8-18(13-19)27(15-16-6-3-7-17(23)12-16)21(29)14-20(28)22-24-10-5-11-25-22/h3-13H,14-15H2,1-2H3.
What are the key properties of N-[(3-chlorophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide?
N-[(3-chlorophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide has a molecular weight of 472.95 g/mol, XLogP of 3.19, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide is sourced from PubChem (CID 505133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).