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

C15H16IN5O6S — CID 21473150

IUPACethyl 4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(I)cc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1
InChIInChI=1S/C15H16IN5O6S/c1-4-27-12(22)10-6-5-9(16)7-11(10)28(24,25)21-14(23)19-13-17-8(2)18-15(20-13)26-3/h5-7H,4H2,1-3H3,(H2,17,18,19,20,21,23)
InChIKeyLUBKWVQUNFHSLH-UHFFFAOYSA-N
MW521.29 g/mol
LogP1.48
Rot. Bonds6

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

ethyl 4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate (PubChem CID 21473150) has the molecular formula C15H16IN5O6S and a molecular weight of 521.29 g/mol. Its IUPAC name is ethyl 4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate.

Molecular Properties

Compound Nameethyl 4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate
PubChem CID21473150
Molecular FormulaC15H16IN5O6S
Molecular Weight521.29 g/mol
Exact Mass520.99
IUPAC Nameethyl 4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(I)cc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1
InChIInChI=1S/C15H16IN5O6S/c1-4-27-12(22)10-6-5-9(16)7-11(10)28(24,25)21-14(23)19-13-17-8(2)18-15(20-13)26-3/h5-7H,4H2,1-3H3,(H2,17,18,19,20,21,23)
InChIKeyLUBKWVQUNFHSLH-UHFFFAOYSA-N
XLogP1.48
TPSA149.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.29
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoic acid
CID 18402899
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
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
1-(3-ethoxy-2-methoxyphenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
CID 70498319
CID 88679981
CID 88679981
1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-sulfamoylurea
CID 13188538
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-[2-(2-chloroethoxy)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
CID 173067641
ethyl 2-[(4-fluoro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 14721641

Frequently Asked Questions

What is the IUPAC name of ethyl 4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate?
The IUPAC name of ethyl 4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate (CID 21473150) is ethyl 4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate.
What is the SMILES notation for ethyl 4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate?
The canonical SMILES for ethyl 4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate is CCOC(=O)c1ccc(I)cc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1.
What is the InChIKey of ethyl 4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate?
The InChIKey is LUBKWVQUNFHSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16IN5O6S/c1-4-27-12(22)10-6-5-9(16)7-11(10)28(24,25)21-14(23)19-13-17-8(2)18-15(20-13)26-3/h5-7H,4H2,1-3H3,(H2,17,18,19,20,21,23).
What are the key properties of ethyl 4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate?
ethyl 4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate has a molecular weight of 521.29 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate is sourced from PubChem (CID 21473150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).