6-[[4-(1-carboxyethoxy)-6-methyl-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid

C16H19N5O8S — CID 70510934

IUPAC6-[[4-(1-carboxyethoxy)-6-methyl-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCc1nc(NC(=O)NS(=O)(=O)C2(C)C=CC=CC2C(=O)O)nc(OC(C)C(=O)O)n1
InChIInChI=1S/C16H19N5O8S/c1-8(11(22)23)29-15-18-9(2)17-13(20-15)19-14(26)21-30(27,28)16(3)7-5-4-6-10(16)12(24)25/h4-8,10H,1-3H3,(H,22,23)(H,24,25)(H2,17,18,19,20,21,26)
InChIKeyQQPDOKDRGNECAM-UHFFFAOYSA-N
MW441.42 g/mol
LogP0.07
Rot. Bonds7

About 6-[[4-(1-carboxyethoxy)-6-methyl-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid

6-[[4-(1-carboxyethoxy)-6-methyl-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 70510934) has the molecular formula C16H19N5O8S and a molecular weight of 441.42 g/mol. Its IUPAC name is 6-[[4-(1-carboxyethoxy)-6-methyl-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-[[4-(1-carboxyethoxy)-6-methyl-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID70510934
Molecular FormulaC16H19N5O8S
Molecular Weight441.42 g/mol
Exact Mass441.10
IUPAC Name6-[[4-(1-carboxyethoxy)-6-methyl-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCc1nc(NC(=O)NS(=O)(=O)C2(C)C=CC=CC2C(=O)O)nc(OC(C)C(=O)O)n1
InChIInChI=1S/C16H19N5O8S/c1-8(11(22)23)29-15-18-9(2)17-13(20-15)19-14(26)21-30(27,28)16(3)7-5-4-6-10(16)12(24)25/h4-8,10H,1-3H3,(H,22,23)(H,24,25)(H2,17,18,19,20,21,26)
InChIKeyQQPDOKDRGNECAM-UHFFFAOYSA-N
XLogP0.07
TPSA197.77 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.42
LogP ≤ 50.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(1-carboxyethoxy)-6-methyl-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-[[4-(1-carboxyethoxy)-6-methyl-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid (CID 70510934) is 6-[[4-(1-carboxyethoxy)-6-methyl-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-[[4-(1-carboxyethoxy)-6-methyl-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-[[4-(1-carboxyethoxy)-6-methyl-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid is Cc1nc(NC(=O)NS(=O)(=O)C2(C)C=CC=CC2C(=O)O)nc(OC(C)C(=O)O)n1.
What is the InChIKey of 6-[[4-(1-carboxyethoxy)-6-methyl-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is QQPDOKDRGNECAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O8S/c1-8(11(22)23)29-15-18-9(2)17-13(20-15)19-14(26)21-30(27,28)16(3)7-5-4-6-10(16)12(24)25/h4-8,10H,1-3H3,(H,22,23)(H,24,25)(H2,17,18,19,20,21,26).
What are the key properties of 6-[[4-(1-carboxyethoxy)-6-methyl-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
6-[[4-(1-carboxyethoxy)-6-methyl-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 441.42 g/mol, XLogP of 0.07, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(1-carboxyethoxy)-6-methyl-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 70510934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).