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

C17H21NO6S — CID 168792225

IUPACmethyl 5-[[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]methyl]-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1cc2cc(CS(C)(=O)=NC(=O)OC(C)(C)C)ccc2o1
InChIInChI=1S/C17H21NO6S/c1-17(2,3)24-16(20)18-25(5,21)10-11-6-7-13-12(8-11)9-14(23-13)15(19)22-4/h6-9H,10H2,1-5H3
InChIKeyJIBMUDDPEXJLFC-UHFFFAOYSA-N
MW367.42 g/mol
LogP3.75
Rot. Bonds3

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

methyl 5-[[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]methyl]-1-benzofuran-2-carboxylate (PubChem CID 168792225) has the molecular formula C17H21NO6S and a molecular weight of 367.42 g/mol. Its IUPAC name is methyl 5-[[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]methyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]methyl]-1-benzofuran-2-carboxylate
PubChem CID168792225
Molecular FormulaC17H21NO6S
Molecular Weight367.42 g/mol
Exact Mass367.11
IUPAC Namemethyl 5-[[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]methyl]-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1cc2cc(CS(C)(=O)=NC(=O)OC(C)(C)C)ccc2o1
InChIInChI=1S/C17H21NO6S/c1-17(2,3)24-16(20)18-25(5,21)10-11-6-7-13-12(8-11)9-14(23-13)15(19)22-4/h6-9H,10H2,1-5H3
InChIKeyJIBMUDDPEXJLFC-UHFFFAOYSA-N
XLogP3.75
TPSA95.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]methyl]-1-benzofuran-2-carboxylate?
The IUPAC name of methyl 5-[[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]methyl]-1-benzofuran-2-carboxylate (CID 168792225) is methyl 5-[[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]methyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for methyl 5-[[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]methyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for methyl 5-[[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]methyl]-1-benzofuran-2-carboxylate is COC(=O)c1cc2cc(CS(C)(=O)=NC(=O)OC(C)(C)C)ccc2o1.
What is the InChIKey of methyl 5-[[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]methyl]-1-benzofuran-2-carboxylate?
The InChIKey is JIBMUDDPEXJLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO6S/c1-17(2,3)24-16(20)18-25(5,21)10-11-6-7-13-12(8-11)9-14(23-13)15(19)22-4/h6-9H,10H2,1-5H3.
What are the key properties of methyl 5-[[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]methyl]-1-benzofuran-2-carboxylate?
methyl 5-[[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]methyl]-1-benzofuran-2-carboxylate has a molecular weight of 367.42 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]methyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 168792225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).