4-methyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzenesulfonamide

C17H16N4O4S2 — CID 653841

IUPAC4-methyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1
InChIInChI=1S/C17H16N4O4S2/c1-13-3-7-15(8-4-13)26(22,23)20-14-5-9-16(10-6-14)27(24,25)21-17-18-11-2-12-19-17/h2-12,20H,1H3,(H,18,19,21)
InChIKeyTYHXOVYFQAXETR-UHFFFAOYSA-N
MW404.47 g/mol
LogP2.39
Rot. Bonds6

About 4-methyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzenesulfonamide

4-methyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzenesulfonamide (PubChem CID 653841) has the molecular formula C17H16N4O4S2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 4-methyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzenesulfonamide
PubChem CID653841
Molecular FormulaC17H16N4O4S2
Molecular Weight404.47 g/mol
Exact Mass404.06
IUPAC Name4-methyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1
InChIInChI=1S/C17H16N4O4S2/c1-13-3-7-15(8-4-13)26(22,23)20-14-5-9-16(10-6-14)27(24,25)21-17-18-11-2-12-19-17/h2-12,20H,1H3,(H,18,19,21)
InChIKeyTYHXOVYFQAXETR-UHFFFAOYSA-N
XLogP2.39
TPSA118.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzenesulfonamide (CID 653841) is 4-methyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1.
What is the InChIKey of 4-methyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzenesulfonamide?
The InChIKey is TYHXOVYFQAXETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4S2/c1-13-3-7-15(8-4-13)26(22,23)20-14-5-9-16(10-6-14)27(24,25)21-17-18-11-2-12-19-17/h2-12,20H,1H3,(H,18,19,21).
What are the key properties of 4-methyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzenesulfonamide?
4-methyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzenesulfonamide has a molecular weight of 404.47 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 653841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).