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Methyl 3-[[(2R)-2-(furan-2-yl)-2-(4-methylphenyl)sulfonylethyl]sulfamoyl]propanoate

C17H21NO7S2 — CID 9125346

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl 3-[[(2R)-2-(furan-2-yl)-2-(4-methylphenyl)sulfonylethyl]sulfamoyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)NC[C@H](c1ccco1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H21NO7S2/c1-13-5-7-14(8-6-13)27(22,23)16(15-4-3-10-25-15)12-18-26(20,21)11-9-17(19)24-2/h3-8,10,16,18H,9,11-12H2,1-2H3/t16-/m1/s1
InChIKeyWCZDUFOLQSSLBU-MRXNPFEDSA-N
MW415.49 g/mol
LogP1.59
Rot. Bonds9

About Methyl 3-[[(2R)-2-(furan-2-yl)-2-(4-methylphenyl)sulfonylethyl]sulfamoyl]propanoate

Methyl 3-[[(2R)-2-(furan-2-yl)-2-(4-methylphenyl)sulfonylethyl]sulfamoyl]propanoate (PubChem CID 9125346) has the molecular formula C17H21NO7S2 and a molecular weight of 415.49 g/mol. Its IUPAC name is methyl 3-[[(2R)-2-(furan-2-yl)-2-(4-methylphenyl)sulfonylethyl]sulfamoyl]propanoate.

Molecular Properties

Compound NameMethyl 3-[[(2R)-2-(furan-2-yl)-2-(4-methylphenyl)sulfonylethyl]sulfamoyl]propanoate
PubChem CID9125346
Molecular FormulaC17H21NO7S2
Molecular Weight415.49 g/mol
Exact Mass415.08
IUPAC Namemethyl 3-[[(2R)-2-(furan-2-yl)-2-(4-methylphenyl)sulfonylethyl]sulfamoyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)NC[C@H](c1ccco1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H21NO7S2/c1-13-5-7-14(8-6-13)27(22,23)16(15-4-3-10-25-15)12-18-26(20,21)11-9-17(19)24-2/h3-8,10,16,18H,9,11-12H2,1-2H3/t16-/m1/s1
InChIKeyWCZDUFOLQSSLBU-MRXNPFEDSA-N
XLogP1.59
TPSA119.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of Methyl 3-[[(2R)-2-(furan-2-yl)-2-(4-methylphenyl)sulfonylethyl]sulfamoyl]propanoate?
The IUPAC name of Methyl 3-[[(2R)-2-(furan-2-yl)-2-(4-methylphenyl)sulfonylethyl]sulfamoyl]propanoate (CID 9125346) is methyl 3-[[(2R)-2-(furan-2-yl)-2-(4-methylphenyl)sulfonylethyl]sulfamoyl]propanoate.
What is the SMILES notation for Methyl 3-[[(2R)-2-(furan-2-yl)-2-(4-methylphenyl)sulfonylethyl]sulfamoyl]propanoate?
The canonical SMILES for Methyl 3-[[(2R)-2-(furan-2-yl)-2-(4-methylphenyl)sulfonylethyl]sulfamoyl]propanoate is COC(=O)CCS(=O)(=O)NC[C@H](c1ccco1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of Methyl 3-[[(2R)-2-(furan-2-yl)-2-(4-methylphenyl)sulfonylethyl]sulfamoyl]propanoate?
The InChIKey is WCZDUFOLQSSLBU-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H21NO7S2/c1-13-5-7-14(8-6-13)27(22,23)16(15-4-3-10-25-15)12-18-26(20,21)11-9-17(19)24-2/h3-8,10,16,18H,9,11-12H2,1-2H3/t16-/m1/s1.
What are the key properties of Methyl 3-[[(2R)-2-(furan-2-yl)-2-(4-methylphenyl)sulfonylethyl]sulfamoyl]propanoate?
Methyl 3-[[(2R)-2-(furan-2-yl)-2-(4-methylphenyl)sulfonylethyl]sulfamoyl]propanoate has a molecular weight of 415.49 g/mol, XLogP of 1.59, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 3-[[(2R)-2-(furan-2-yl)-2-(4-methylphenyl)sulfonylethyl]sulfamoyl]propanoate is sourced from PubChem (CID 9125346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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