4-methyl-3-(7H-purin-6-ylsulfamoyl)benzoic acid

C13H11N5O4S — CID 35539747

IUPAC4-methyl-3-(7H-purin-6-ylsulfamoyl)benzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ncnc2nc[nH]c12
InChIInChI=1S/C13H11N5O4S/c1-7-2-3-8(13(19)20)4-9(7)23(21,22)18-12-10-11(15-5-14-10)16-6-17-12/h2-6H,1H3,(H,19,20)(H2,14,15,16,17,18)
InChIKeyWCFGPNPLURNACL-UHFFFAOYSA-N
MW333.33 g/mol
LogP1.16
Rot. Bonds4

About 4-methyl-3-(7H-purin-6-ylsulfamoyl)benzoic acid

4-methyl-3-(7H-purin-6-ylsulfamoyl)benzoic acid (PubChem CID 35539747) has the molecular formula C13H11N5O4S and a molecular weight of 333.33 g/mol. Its IUPAC name is 4-methyl-3-(7H-purin-6-ylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-methyl-3-(7H-purin-6-ylsulfamoyl)benzoic acid
PubChem CID35539747
Molecular FormulaC13H11N5O4S
Molecular Weight333.33 g/mol
Exact Mass333.05
IUPAC Name4-methyl-3-(7H-purin-6-ylsulfamoyl)benzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ncnc2nc[nH]c12
InChIInChI=1S/C13H11N5O4S/c1-7-2-3-8(13(19)20)4-9(7)23(21,22)18-12-10-11(15-5-14-10)16-6-17-12/h2-6H,1H3,(H,19,20)(H2,14,15,16,17,18)
InChIKeyWCFGPNPLURNACL-UHFFFAOYSA-N
XLogP1.16
TPSA137.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(7H-purin-6-ylsulfamoyl)benzoic acid?
The IUPAC name of 4-methyl-3-(7H-purin-6-ylsulfamoyl)benzoic acid (CID 35539747) is 4-methyl-3-(7H-purin-6-ylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-methyl-3-(7H-purin-6-ylsulfamoyl)benzoic acid?
The canonical SMILES for 4-methyl-3-(7H-purin-6-ylsulfamoyl)benzoic acid is Cc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ncnc2nc[nH]c12.
What is the InChIKey of 4-methyl-3-(7H-purin-6-ylsulfamoyl)benzoic acid?
The InChIKey is WCFGPNPLURNACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O4S/c1-7-2-3-8(13(19)20)4-9(7)23(21,22)18-12-10-11(15-5-14-10)16-6-17-12/h2-6H,1H3,(H,19,20)(H2,14,15,16,17,18).
What are the key properties of 4-methyl-3-(7H-purin-6-ylsulfamoyl)benzoic acid?
4-methyl-3-(7H-purin-6-ylsulfamoyl)benzoic acid has a molecular weight of 333.33 g/mol, XLogP of 1.16, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(7H-purin-6-ylsulfamoyl)benzoic acid is sourced from PubChem (CID 35539747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).