4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoic acid

C26H24I2N10O12S2 — CID 18402899

IUPAC4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoic acid
SMILESCOc1nc(C)nc(NC(=O)NS(=O)(=O)c2cc(I)ccc2C(=O)O)n1.COc1nc(C)nc(NC(=O)NS(=O)(=O)c2cc(I)ccc2C(=O)O)n1
InChIInChI=1S/2C13H12IN5O6S/c2*1-6-15-11(18-13(16-6)25-2)17-12(22)19-26(23,24)9-5-7(14)3-4-8(9)10(20)21/h2*3-5H,1-2H3,(H,20,21)(H2,15,16,17,18,19,22)
InChIKeyPFNHRYGOGSEBSP-UHFFFAOYSA-N
MW986.48 g/mol
LogP2.00
Rot. Bonds10

About 4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoic acid

4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoic acid (PubChem CID 18402899) has the molecular formula C26H24I2N10O12S2 and a molecular weight of 986.48 g/mol. Its IUPAC name is 4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoic acid
PubChem CID18402899
Molecular FormulaC26H24I2N10O12S2
Molecular Weight986.48 g/mol
Exact Mass985.91
IUPAC Name4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoic acid
SMILESCOc1nc(C)nc(NC(=O)NS(=O)(=O)c2cc(I)ccc2C(=O)O)n1.COc1nc(C)nc(NC(=O)NS(=O)(=O)c2cc(I)ccc2C(=O)O)n1
InChIInChI=1S/2C13H12IN5O6S/c2*1-6-15-11(18-13(16-6)25-2)17-12(22)19-26(23,24)9-5-7(14)3-4-8(9)10(20)21/h2*3-5H,1-2H3,(H,20,21)(H2,15,16,17,18,19,22)
InChIKeyPFNHRYGOGSEBSP-UHFFFAOYSA-N
XLogP2.00
TPSA320.94 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500986.48
LogP ≤ 52.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate
CID 21473150
4-ethyl-2-iodo-3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoic acid
CID 162034413
methyl 4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-3-methylbenzoate
CID 142673735
lithium;hydride;methyl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate
CID 173024581
CID 88509322
CID 88509322
5-iodo-2-methoxycarbonyl-N-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]benzenesulfonimidic acid
CID 74764358
oxetan-3-yl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-4-methylbenzoate;hydrate
CID 158777043
CID 88679981
CID 88679981
1-(2-chloro-5-propan-2-ylphenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
CID 139201725
[2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]phenyl] N,N-dimethylsulfamate
CID 13473132
1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-sulfamoylurea
CID 13188538
1-(3-ethoxy-2-methoxyphenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
CID 70498319

Frequently Asked Questions

What is the IUPAC name of 4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoic acid?
The IUPAC name of 4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoic acid (CID 18402899) is 4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoic acid.
What is the SMILES notation for 4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoic acid?
The canonical SMILES for 4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoic acid is COc1nc(C)nc(NC(=O)NS(=O)(=O)c2cc(I)ccc2C(=O)O)n1.COc1nc(C)nc(NC(=O)NS(=O)(=O)c2cc(I)ccc2C(=O)O)n1.
What is the InChIKey of 4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoic acid?
The InChIKey is PFNHRYGOGSEBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H12IN5O6S/c2*1-6-15-11(18-13(16-6)25-2)17-12(22)19-26(23,24)9-5-7(14)3-4-8(9)10(20)21/h2*3-5H,1-2H3,(H,20,21)(H2,15,16,17,18,19,22).
What are the key properties of 4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoic acid?
4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoic acid has a molecular weight of 986.48 g/mol, XLogP of 2.00, 10 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoic acid is sourced from PubChem (CID 18402899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).