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

C15H16IN5O6S — CID 142673735

IUPACmethyl 4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(I)c(C)c1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1
InChIInChI=1S/C15H16IN5O6S/c1-7-10(16)6-5-9(12(22)26-3)11(7)28(24,25)21-14(23)19-13-17-8(2)18-15(20-13)27-4/h5-6H,1-4H3,(H2,17,18,19,20,21,23)
InChIKeyVMQOCOQEEASJHM-UHFFFAOYSA-N
MW521.29 g/mol
LogP1.40
Rot. Bonds5

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

methyl 4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-3-methylbenzoate (PubChem CID 142673735) has the molecular formula C15H16IN5O6S and a molecular weight of 521.29 g/mol. Its IUPAC name is methyl 4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-3-methylbenzoate
PubChem CID142673735
Molecular FormulaC15H16IN5O6S
Molecular Weight521.29 g/mol
Exact Mass520.99
IUPAC Namemethyl 4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(I)c(C)c1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1
InChIInChI=1S/C15H16IN5O6S/c1-7-10(16)6-5-9(12(22)26-3)11(7)28(24,25)21-14(23)19-13-17-8(2)18-15(20-13)27-4/h5-6H,1-4H3,(H2,17,18,19,20,21,23)
InChIKeyVMQOCOQEEASJHM-UHFFFAOYSA-N
XLogP1.40
TPSA149.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.29
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

lithium;hydride;methyl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate
CID 173024581
4-ethyl-2-iodo-3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoic acid
CID 162034413
4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoic acid
CID 18402899
ethyl 4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate
CID 21473150
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
CID 13469890
CID 88679981
CID 88679981
1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-sulfamoylurea
CID 13188538
CID 88509322
CID 88509322
1-[2-chloro-6-(1-fluoroethyl)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
CID 19912242
oxetan-3-yl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-4-methylbenzoate;hydrate
CID 158777043
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

Frequently Asked Questions

What is the IUPAC name of methyl 4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-3-methylbenzoate?
The IUPAC name of methyl 4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-3-methylbenzoate (CID 142673735) is methyl 4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-3-methylbenzoate.
What is the SMILES notation for methyl 4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-3-methylbenzoate?
The canonical SMILES for methyl 4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-3-methylbenzoate is COC(=O)c1ccc(I)c(C)c1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1.
What is the InChIKey of methyl 4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-3-methylbenzoate?
The InChIKey is VMQOCOQEEASJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16IN5O6S/c1-7-10(16)6-5-9(12(22)26-3)11(7)28(24,25)21-14(23)19-13-17-8(2)18-15(20-13)27-4/h5-6H,1-4H3,(H2,17,18,19,20,21,23).
What are the key properties of methyl 4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-3-methylbenzoate?
methyl 4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-3-methylbenzoate has a molecular weight of 521.29 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-3-methylbenzoate is sourced from PubChem (CID 142673735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).