methyl 4-[S-(2-methoxypyrimidin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoate

C18H21N3O6S — CID 168792203

IUPACmethyl 4-[S-(2-methoxypyrimidin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=NC(=O)OC(C)(C)C)c2cnc(OC)nc2)cc1
InChIInChI=1S/C18H21N3O6S/c1-18(2,3)27-17(23)21-28(24,14-10-19-16(26-5)20-11-14)13-8-6-12(7-9-13)15(22)25-4/h6-11H,1-5H3
InChIKeyCLAFFNKGBFIWJY-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.09
Rot. Bonds4

About methyl 4-[S-(2-methoxypyrimidin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoate

methyl 4-[S-(2-methoxypyrimidin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoate (PubChem CID 168792203) has the molecular formula C18H21N3O6S and a molecular weight of 407.45 g/mol. Its IUPAC name is methyl 4-[S-(2-methoxypyrimidin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[S-(2-methoxypyrimidin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoate
PubChem CID168792203
Molecular FormulaC18H21N3O6S
Molecular Weight407.45 g/mol
Exact Mass407.12
IUPAC Namemethyl 4-[S-(2-methoxypyrimidin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=NC(=O)OC(C)(C)C)c2cnc(OC)nc2)cc1
InChIInChI=1S/C18H21N3O6S/c1-18(2,3)27-17(23)21-28(24,14-10-19-16(26-5)20-11-14)13-8-6-12(7-9-13)15(22)25-4/h6-11H,1-5H3
InChIKeyCLAFFNKGBFIWJY-UHFFFAOYSA-N
XLogP3.09
TPSA117.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-[S-(2-methoxypyrimidin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoate
CID 139507009
methyl 4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoate
CID 57093155
tert-butyl 4-[(4-methoxycarbonylphenyl)sulfonylamino]piperidine-1-carboxylate
CID 53256088
methyl 2-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]-1-benzofuran-5-carboxylate
CID 168792487
tert-butyl N-[(cyclohexylamino)-(4-methylphenyl)-oxo-λ6-sulfanylidene]carbamate
CID 46222281
6-[S-cyclopropyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]pyridine-3-carboxylic acid
CID 168792646
methyl 4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfamoyl]benzoate
CID 21348248
tert-butyl 4-[4-(4-methoxycarbonylphenyl)phenyl]sulfonylpiperidine-1-carboxylate
CID 139989206
methyl 6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyridine-3-carboxylate
CID 21064712
tert-butyl 4-[[5-(4-methoxycarbonylphenyl)pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate
CID 69051857
methyl 5-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]thiophene-2-carboxylate
CID 168792444
methyl 4-[(5-chloro-2-pyridinyl)sulfonimidoyl]benzoate
CID 168792392

Frequently Asked Questions

What is the IUPAC name of methyl 4-[S-(2-methoxypyrimidin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoate?
The IUPAC name of methyl 4-[S-(2-methoxypyrimidin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoate (CID 168792203) is methyl 4-[S-(2-methoxypyrimidin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoate.
What is the SMILES notation for methyl 4-[S-(2-methoxypyrimidin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoate?
The canonical SMILES for methyl 4-[S-(2-methoxypyrimidin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoate is COC(=O)c1ccc(S(=O)(=NC(=O)OC(C)(C)C)c2cnc(OC)nc2)cc1.
What is the InChIKey of methyl 4-[S-(2-methoxypyrimidin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoate?
The InChIKey is CLAFFNKGBFIWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O6S/c1-18(2,3)27-17(23)21-28(24,14-10-19-16(26-5)20-11-14)13-8-6-12(7-9-13)15(22)25-4/h6-11H,1-5H3.
What are the key properties of methyl 4-[S-(2-methoxypyrimidin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoate?
methyl 4-[S-(2-methoxypyrimidin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoate has a molecular weight of 407.45 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[S-(2-methoxypyrimidin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoate is sourced from PubChem (CID 168792203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).