N-[4-(2-phenylethylsulfamoyl)phenyl]-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide

C28H28N4O3S2 — CID 46304930

IUPACN-[4-(2-phenylethylsulfamoyl)phenyl]-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide
SMILESCCC(Sc1cc(-c2ccccc2)ncn1)C(=O)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1
InChIInChI=1S/C28H28N4O3S2/c1-2-26(36-27-19-25(29-20-30-27)22-11-7-4-8-12-22)28(33)32-23-13-15-24(16-14-23)37(34,35)31-18-17-21-9-5-3-6-10-21/h3-16,19-20,26,31H,2,17-18H2,1H3,(H,32,33)
InChIKeyBVJUJYUGZDXBFL-UHFFFAOYSA-N
MW532.69 g/mol
LogP5.17
Rot. Bonds11

About N-[4-(2-phenylethylsulfamoyl)phenyl]-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide

N-[4-(2-phenylethylsulfamoyl)phenyl]-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide (PubChem CID 46304930) has the molecular formula C28H28N4O3S2 and a molecular weight of 532.69 g/mol. Its IUPAC name is N-[4-(2-phenylethylsulfamoyl)phenyl]-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide.

Molecular Properties

Compound NameN-[4-(2-phenylethylsulfamoyl)phenyl]-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide
PubChem CID46304930
Molecular FormulaC28H28N4O3S2
Molecular Weight532.69 g/mol
Exact Mass532.16
IUPAC NameN-[4-(2-phenylethylsulfamoyl)phenyl]-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide
SMILESCCC(Sc1cc(-c2ccccc2)ncn1)C(=O)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1
InChIInChI=1S/C28H28N4O3S2/c1-2-26(36-27-19-25(29-20-30-27)22-11-7-4-8-12-22)28(33)32-23-13-15-24(16-14-23)37(34,35)31-18-17-21-9-5-3-6-10-21/h3-16,19-20,26,31H,2,17-18H2,1H3,(H,32,33)
InChIKeyBVJUJYUGZDXBFL-UHFFFAOYSA-N
XLogP5.17
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.69
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide
CID 46300903
N-[4-(2-methylpropylsulfamoyl)phenyl]-2-(6-methylpyrimidin-4-yl)sulfanylbutanamide
CID 46304710
N-(2,3-dimethylphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide
CID 46304908
N-[4-(dimethylsulfamoyl)phenyl]-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 46304878
4-(2-ethylbutanoylamino)-N-[4-(2-phenylethylsulfamoyl)phenyl]benzamide
CID 17309261
N-(4-butylphenyl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide
CID 46305120
N-(6-methyl-1,3-benzothiazol-2-yl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide
CID 46304937
N-[4-(cyclohexylsulfamoyl)phenyl]-2-(6-methylpyrimidin-4-yl)sulfanylbutanamide
CID 46304715
2-(2-methylphenyl)-N-[4-(2-phenylethylsulfamoyl)phenyl]acetamide
CID 17145873
2-(6-methylpyrimidin-4-yl)sulfanyl-N-(4-phenoxyphenyl)butanamide
CID 46300894
N-(4-chlorophenyl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide
CID 46305138
ethyl 4-[2-(6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]benzoate
CID 46304876

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-phenylethylsulfamoyl)phenyl]-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide?
The IUPAC name of N-[4-(2-phenylethylsulfamoyl)phenyl]-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide (CID 46304930) is N-[4-(2-phenylethylsulfamoyl)phenyl]-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide.
What is the SMILES notation for N-[4-(2-phenylethylsulfamoyl)phenyl]-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide?
The canonical SMILES for N-[4-(2-phenylethylsulfamoyl)phenyl]-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide is CCC(Sc1cc(-c2ccccc2)ncn1)C(=O)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1.
What is the InChIKey of N-[4-(2-phenylethylsulfamoyl)phenyl]-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide?
The InChIKey is BVJUJYUGZDXBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3S2/c1-2-26(36-27-19-25(29-20-30-27)22-11-7-4-8-12-22)28(33)32-23-13-15-24(16-14-23)37(34,35)31-18-17-21-9-5-3-6-10-21/h3-16,19-20,26,31H,2,17-18H2,1H3,(H,32,33).
What are the key properties of N-[4-(2-phenylethylsulfamoyl)phenyl]-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide?
N-[4-(2-phenylethylsulfamoyl)phenyl]-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide has a molecular weight of 532.69 g/mol, XLogP of 5.17, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-phenylethylsulfamoyl)phenyl]-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide is sourced from PubChem (CID 46304930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).