2-[[methyl-(2-methyl-6-oxo-1H-1,3,5-triazin-4-yl)carbamoyl]sulfamoyl]benzoic acid

C13H13N5O6S — CID 137277327

IUPAC2-[[methyl-(2-methyl-6-oxo-1H-1,3,5-triazin-4-yl)carbamoyl]sulfamoyl]benzoic acid
SMILESCc1nc(N(C)C(=O)NS(=O)(=O)c2ccccc2C(=O)O)nc(=O)[nH]1
InChIInChI=1S/C13H13N5O6S/c1-7-14-11(16-12(21)15-7)18(2)13(22)17-25(23,24)9-6-4-3-5-8(9)10(19)20/h3-6H,1-2H3,(H,17,22)(H,19,20)(H,14,15,16,21)
InChIKeyPNSSTKDVPJLIDW-UHFFFAOYSA-N
MW367.34 g/mol
LogP-0.29
Rot. Bonds4

About 2-[[methyl-(2-methyl-6-oxo-1H-1,3,5-triazin-4-yl)carbamoyl]sulfamoyl]benzoic acid

2-[[methyl-(2-methyl-6-oxo-1H-1,3,5-triazin-4-yl)carbamoyl]sulfamoyl]benzoic acid (PubChem CID 137277327) has the molecular formula C13H13N5O6S and a molecular weight of 367.34 g/mol. Its IUPAC name is 2-[[methyl-(2-methyl-6-oxo-1H-1,3,5-triazin-4-yl)carbamoyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[methyl-(2-methyl-6-oxo-1H-1,3,5-triazin-4-yl)carbamoyl]sulfamoyl]benzoic acid
PubChem CID137277327
Molecular FormulaC13H13N5O6S
Molecular Weight367.34 g/mol
Exact Mass367.06
IUPAC Name2-[[methyl-(2-methyl-6-oxo-1H-1,3,5-triazin-4-yl)carbamoyl]sulfamoyl]benzoic acid
SMILESCc1nc(N(C)C(=O)NS(=O)(=O)c2ccccc2C(=O)O)nc(=O)[nH]1
InChIInChI=1S/C13H13N5O6S/c1-7-14-11(16-12(21)15-7)18(2)13(22)17-25(23,24)9-6-4-3-5-8(9)10(19)20/h3-6H,1-2H3,(H,17,22)(H,19,20)(H,14,15,16,21)
InChIKeyPNSSTKDVPJLIDW-UHFFFAOYSA-N
XLogP-0.29
TPSA162.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.34
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[methyl-(2-methyl-6-oxo-1H-1,3,5-triazin-4-yl)carbamoyl]sulfamoyl]benzoic acid?
The IUPAC name of 2-[[methyl-(2-methyl-6-oxo-1H-1,3,5-triazin-4-yl)carbamoyl]sulfamoyl]benzoic acid (CID 137277327) is 2-[[methyl-(2-methyl-6-oxo-1H-1,3,5-triazin-4-yl)carbamoyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 2-[[methyl-(2-methyl-6-oxo-1H-1,3,5-triazin-4-yl)carbamoyl]sulfamoyl]benzoic acid?
The canonical SMILES for 2-[[methyl-(2-methyl-6-oxo-1H-1,3,5-triazin-4-yl)carbamoyl]sulfamoyl]benzoic acid is Cc1nc(N(C)C(=O)NS(=O)(=O)c2ccccc2C(=O)O)nc(=O)[nH]1.
What is the InChIKey of 2-[[methyl-(2-methyl-6-oxo-1H-1,3,5-triazin-4-yl)carbamoyl]sulfamoyl]benzoic acid?
The InChIKey is PNSSTKDVPJLIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O6S/c1-7-14-11(16-12(21)15-7)18(2)13(22)17-25(23,24)9-6-4-3-5-8(9)10(19)20/h3-6H,1-2H3,(H,17,22)(H,19,20)(H,14,15,16,21).
What are the key properties of 2-[[methyl-(2-methyl-6-oxo-1H-1,3,5-triazin-4-yl)carbamoyl]sulfamoyl]benzoic acid?
2-[[methyl-(2-methyl-6-oxo-1H-1,3,5-triazin-4-yl)carbamoyl]sulfamoyl]benzoic acid has a molecular weight of 367.34 g/mol, XLogP of -0.29, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl-(2-methyl-6-oxo-1H-1,3,5-triazin-4-yl)carbamoyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 137277327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).