1SM

METHYL 2-[({[(4,6-DIMETHYLPYRIMIDIN-2-YL)AMINO]CARBONYL}AMINO)SULFONYL]BENZOATE

Created:	2004-07-01
Last modified:	2020-06-05

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5 entries where 1SM is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	41
Chiral Atom Count	0
Bond Count	42
Aromatic Bond Count	12

2D diagram of 1SM

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Chemical Component Summary
Name	METHYL 2-[({[(4,6-DIMETHYLPYRIMIDIN-2-YL)AMINO]CARBONYL}AMINO)SULFONYL]BENZOATE
Synonyms	SULFOMETURON METHYL
Systematic Name (OpenEye OEToolkits)	methyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate
Formula	C₁₅ H₁₆ N₄ O₅ S
Molecular Weight	364.376
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(Nc1nc(cc(n1)C)C)NS(=O)(=O)c2ccccc2C(=O)OC
SMILES	CACTVS	3.341	COC(=O)c1ccccc1[S](=O)(=O)NC(=O)Nc2nc(C)cc(C)n2
SMILES	OpenEye OEToolkits	1.5.0	Cc1cc(nc(n1)NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC)C
Canonical SMILES	CACTVS	3.341	COC(=O)c1ccccc1[S](=O)(=O)NC(=O)Nc2nc(C)cc(C)n2
Canonical SMILES	OpenEye OEToolkits	1.5.0	Cc1cc(nc(n1)NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC)C
InChI	InChI	1.03	InChI=1S/C15H16N4O5S/c1-9-8-10(2)17-14(16-9)18-15(21)19-25(22,23)12-7-5-4-6-11(12)13(20)24-3/h4-8H,1-3H3,(H2,16,17,18,19,21)
InChIKey	InChI	1.03	ZDXMLEQEMNLCQG-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	52997
ChEMBL	CHEMBL513261
ChEBI	CHEBI:9348

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