N-[4-(dimethylsulfamoyl)phenyl]-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide

C21H22N4O3S2 — CID 46304878

IUPACN-[4-(dimethylsulfamoyl)phenyl]-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide
SMILESCC(Sc1cc(-c2ccccc2)ncn1)C(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C21H22N4O3S2/c1-15(29-20-13-19(22-14-23-20)16-7-5-4-6-8-16)21(26)24-17-9-11-18(12-10-17)30(27,28)25(2)3/h4-15H,1-3H3,(H,24,26)
InChIKeyVEACEQCCTNUEEB-UHFFFAOYSA-N
MW442.57 g/mol
LogP3.51
Rot. Bonds7

About N-[4-(dimethylsulfamoyl)phenyl]-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide

N-[4-(dimethylsulfamoyl)phenyl]-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide (PubChem CID 46304878) has the molecular formula C21H22N4O3S2 and a molecular weight of 442.57 g/mol. Its IUPAC name is N-[4-(dimethylsulfamoyl)phenyl]-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[4-(dimethylsulfamoyl)phenyl]-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide
PubChem CID46304878
Molecular FormulaC21H22N4O3S2
Molecular Weight442.57 g/mol
Exact Mass442.11
IUPAC NameN-[4-(dimethylsulfamoyl)phenyl]-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide
SMILESCC(Sc1cc(-c2ccccc2)ncn1)C(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C21H22N4O3S2/c1-15(29-20-13-19(22-14-23-20)16-7-5-4-6-8-16)21(26)24-17-9-11-18(12-10-17)30(27,28)25(2)3/h4-15H,1-3H3,(H,24,26)
InChIKeyVEACEQCCTNUEEB-UHFFFAOYSA-N
XLogP3.51
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[2-(6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]benzoate
CID 46304876
2-[6-(dimethylsulfamoyl)-4-methylquinolin-2-yl]sulfanyl-N-phenylpropanamide
CID 46367328
(2S)-N-(2,5-dimethylphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 42353248
(2R)-2-(6-methylpyrimidin-4-yl)sulfanyl-N-phenylpropanamide
CID 1408751
N-benzyl-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 46304873
(2R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 42345603
N-[4-(2-phenylethylsulfamoyl)phenyl]-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide
CID 46304930
(2R)-N-[3-(dimethylsulfamoyl)phenyl]-2-pyridin-2-ylsulfanylpropanamide
CID 40792740
(2R)-N-(2,5-dimethoxyphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 42345655
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 46304864
N-(4-cyano-1-phenylpyrazol-5-yl)-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 46304853
N-(4-acetylphenyl)-2-[6-(dimethylsulfamoyl)-4-methylquinolin-2-yl]sulfanylpropanamide
CID 46367332

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylsulfamoyl)phenyl]-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide?
The IUPAC name of N-[4-(dimethylsulfamoyl)phenyl]-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide (CID 46304878) is N-[4-(dimethylsulfamoyl)phenyl]-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide.
What is the SMILES notation for N-[4-(dimethylsulfamoyl)phenyl]-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide?
The canonical SMILES for N-[4-(dimethylsulfamoyl)phenyl]-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide is CC(Sc1cc(-c2ccccc2)ncn1)C(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1.
What is the InChIKey of N-[4-(dimethylsulfamoyl)phenyl]-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide?
The InChIKey is VEACEQCCTNUEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S2/c1-15(29-20-13-19(22-14-23-20)16-7-5-4-6-8-16)21(26)24-17-9-11-18(12-10-17)30(27,28)25(2)3/h4-15H,1-3H3,(H,24,26).
What are the key properties of N-[4-(dimethylsulfamoyl)phenyl]-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide?
N-[4-(dimethylsulfamoyl)phenyl]-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide has a molecular weight of 442.57 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylsulfamoyl)phenyl]-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide is sourced from PubChem (CID 46304878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).