methyl 2-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]-1-benzofuran-5-carboxylate

C16H19NO6S — CID 168792487

IUPACmethyl 2-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]-1-benzofuran-5-carboxylate
SMILESCOC(=O)c1ccc2oc(S(C)(=O)=NC(=O)OC(C)(C)C)cc2c1
InChIInChI=1S/C16H19NO6S/c1-16(2,3)23-15(19)17-24(5,20)13-9-11-8-10(14(18)21-4)6-7-12(11)22-13/h6-9H,1-5H3
InChIKeyRVFWRDHMDBWJMO-UHFFFAOYSA-N
MW353.40 g/mol
LogP3.61
Rot. Bonds2

About methyl 2-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]-1-benzofuran-5-carboxylate

methyl 2-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]-1-benzofuran-5-carboxylate (PubChem CID 168792487) has the molecular formula C16H19NO6S and a molecular weight of 353.40 g/mol. Its IUPAC name is methyl 2-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]-1-benzofuran-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]-1-benzofuran-5-carboxylate
PubChem CID168792487
Molecular FormulaC16H19NO6S
Molecular Weight353.40 g/mol
Exact Mass353.09
IUPAC Namemethyl 2-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]-1-benzofuran-5-carboxylate
SMILESCOC(=O)c1ccc2oc(S(C)(=O)=NC(=O)OC(C)(C)C)cc2c1
InChIInChI=1S/C16H19NO6S/c1-16(2,3)23-15(19)17-24(5,20)13-9-11-8-10(14(18)21-4)6-7-12(11)22-13/h6-9H,1-5H3
InChIKeyRVFWRDHMDBWJMO-UHFFFAOYSA-N
XLogP3.61
TPSA95.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoate
CID 139507009
methyl 5-[[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]methyl]-1-benzofuran-2-carboxylate
CID 168792225
5-[(2-methylpropan-2-yl)oxycarbonyl]-1-benzofuran-2-carboxylic acid
CID 13364056
methyl 5-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]thiophene-2-carboxylate
CID 168792444
methyl 2-methylsulfanyl-1-benzofuran-5-carboxylate
CID 168792495
methyl 2-(nitrosomethyl)-1-benzofuran-5-carboxylate
CID 90888890
methyl 3-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylimino]ethyl]-1-benzofuran-2-carbonyl]amino]benzoate
CID 159848285
methyl 2-(4-methoxybenzoyl)-1-benzofuran-5-carboxylate
CID 170871861
tert-butyl N-[(3-aminophenyl)-methyl-oxo-λ6-sulfanylidene]carbamate
CID 169124324
methyl 2-(4-chlorophenyl)-1-benzofuran-5-carboxylate
CID 67551871
methyl 2-(diethoxymethyl)-1-benzofuran-5-carboxylate
CID 22481762
methyl 4-[S-(2-methoxypyrimidin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoate
CID 168792203

Frequently Asked Questions

What is the IUPAC name of methyl 2-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]-1-benzofuran-5-carboxylate?
The IUPAC name of methyl 2-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]-1-benzofuran-5-carboxylate (CID 168792487) is methyl 2-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]-1-benzofuran-5-carboxylate.
What is the SMILES notation for methyl 2-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]-1-benzofuran-5-carboxylate?
The canonical SMILES for methyl 2-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]-1-benzofuran-5-carboxylate is COC(=O)c1ccc2oc(S(C)(=O)=NC(=O)OC(C)(C)C)cc2c1.
What is the InChIKey of methyl 2-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]-1-benzofuran-5-carboxylate?
The InChIKey is RVFWRDHMDBWJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO6S/c1-16(2,3)23-15(19)17-24(5,20)13-9-11-8-10(14(18)21-4)6-7-12(11)22-13/h6-9H,1-5H3.
What are the key properties of methyl 2-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]-1-benzofuran-5-carboxylate?
methyl 2-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]-1-benzofuran-5-carboxylate has a molecular weight of 353.40 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]-1-benzofuran-5-carboxylate is sourced from PubChem (CID 168792487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).