2-iodo-N-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-sulfamoylbenzamide

C12H12IN5O4S — CID 142784147

IUPAC2-iodo-N-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-sulfamoylbenzamide
SMILESCOc1nc(C)nc(NC(=O)c2cccc(S(N)(=O)=O)c2I)n1
InChIInChI=1S/C12H12IN5O4S/c1-6-15-11(18-12(16-6)22-2)17-10(19)7-4-3-5-8(9(7)13)23(14,20)21/h3-5H,1-2H3,(H2,14,20,21)(H,15,16,17,18,19)
InChIKeyUFCGFBFUJIYOBW-UHFFFAOYSA-N
MW449.23 g/mol
LogP0.69
Rot. Bonds4

About 2-iodo-N-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-sulfamoylbenzamide

2-iodo-N-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-sulfamoylbenzamide (PubChem CID 142784147) has the molecular formula C12H12IN5O4S and a molecular weight of 449.23 g/mol. Its IUPAC name is 2-iodo-N-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-sulfamoylbenzamide.

Molecular Properties

Compound Name2-iodo-N-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-sulfamoylbenzamide
PubChem CID142784147
Molecular FormulaC12H12IN5O4S
Molecular Weight449.23 g/mol
Exact Mass448.97
IUPAC Name2-iodo-N-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-sulfamoylbenzamide
SMILESCOc1nc(C)nc(NC(=O)c2cccc(S(N)(=O)=O)c2I)n1
InChIInChI=1S/C12H12IN5O4S/c1-6-15-11(18-12(16-6)22-2)17-10(19)7-4-3-5-8(9(7)13)23(14,20)21/h3-5H,1-2H3,(H2,14,20,21)(H,15,16,17,18,19)
InChIKeyUFCGFBFUJIYOBW-UHFFFAOYSA-N
XLogP0.69
TPSA137.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.23
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-3-sulfamoylbenzamide
CID 18998189
N-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)acetamide
CID 14076289
1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-sulfamoylurea
CID 13188538
4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoic acid
CID 18402899
CID 88679981
CID 88679981
methyl 2-[[[N'-(2-methoxycarbonylphenyl)sulfonyl-N-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamimidoyl]amino]sulfamoyl]benzoate
CID 67905489
ethyl 4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate
CID 21473150
5-iodo-2-methoxycarbonyl-N-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]benzenesulfonimidic acid
CID 74764358
methyl 4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-3-methylbenzoate
CID 142673735
CID 88509322
CID 88509322
1-(3-ethoxy-2-methoxyphenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
CID 70498319
4-ethyl-2-iodo-3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoic acid
CID 162034413

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-sulfamoylbenzamide?
The IUPAC name of 2-iodo-N-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-sulfamoylbenzamide (CID 142784147) is 2-iodo-N-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-sulfamoylbenzamide.
What is the SMILES notation for 2-iodo-N-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-sulfamoylbenzamide?
The canonical SMILES for 2-iodo-N-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-sulfamoylbenzamide is COc1nc(C)nc(NC(=O)c2cccc(S(N)(=O)=O)c2I)n1.
What is the InChIKey of 2-iodo-N-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-sulfamoylbenzamide?
The InChIKey is UFCGFBFUJIYOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12IN5O4S/c1-6-15-11(18-12(16-6)22-2)17-10(19)7-4-3-5-8(9(7)13)23(14,20)21/h3-5H,1-2H3,(H2,14,20,21)(H,15,16,17,18,19).
What are the key properties of 2-iodo-N-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-sulfamoylbenzamide?
2-iodo-N-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-sulfamoylbenzamide has a molecular weight of 449.23 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-sulfamoylbenzamide is sourced from PubChem (CID 142784147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).