2-(2,5-dimethylphenyl)sulfanyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide

C20H20N4O3S2 — CID 2496500

IUPAC2-(2,5-dimethylphenyl)sulfanyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
SMILESCc1ccc(C)c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1
InChIInChI=1S/C20H20N4O3S2/c1-14-4-5-15(2)18(12-14)28-13-19(25)23-16-6-8-17(9-7-16)29(26,27)24-20-21-10-3-11-22-20/h3-12H,13H2,1-2H3,(H,23,25)(H,21,22,24)
InChIKeyPKMRTMGCKJEDSI-UHFFFAOYSA-N
MW428.54 g/mol
LogP3.63
Rot. Bonds7

About 2-(2,5-dimethylphenyl)sulfanyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide

2-(2,5-dimethylphenyl)sulfanyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide (PubChem CID 2496500) has the molecular formula C20H20N4O3S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)sulfanyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)sulfanyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
PubChem CID2496500
Molecular FormulaC20H20N4O3S2
Molecular Weight428.54 g/mol
Exact Mass428.10
IUPAC Name2-(2,5-dimethylphenyl)sulfanyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
SMILESCc1ccc(C)c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1
InChIInChI=1S/C20H20N4O3S2/c1-14-4-5-15(2)18(12-14)28-13-19(25)23-16-6-8-17(9-7-16)29(26,27)24-20-21-10-3-11-22-20/h3-12H,13H2,1-2H3,(H,23,25)(H,21,22,24)
InChIKeyPKMRTMGCKJEDSI-UHFFFAOYSA-N
XLogP3.63
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)sulfanyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide?
The IUPAC name of 2-(2,5-dimethylphenyl)sulfanyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide (CID 2496500) is 2-(2,5-dimethylphenyl)sulfanyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide.
What is the SMILES notation for 2-(2,5-dimethylphenyl)sulfanyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide?
The canonical SMILES for 2-(2,5-dimethylphenyl)sulfanyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide is Cc1ccc(C)c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1.
What is the InChIKey of 2-(2,5-dimethylphenyl)sulfanyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide?
The InChIKey is PKMRTMGCKJEDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S2/c1-14-4-5-15(2)18(12-14)28-13-19(25)23-16-6-8-17(9-7-16)29(26,27)24-20-21-10-3-11-22-20/h3-12H,13H2,1-2H3,(H,23,25)(H,21,22,24).
What are the key properties of 2-(2,5-dimethylphenyl)sulfanyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide?
2-(2,5-dimethylphenyl)sulfanyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide has a molecular weight of 428.54 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)sulfanyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide is sourced from PubChem (CID 2496500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).