methyl 3-[benzyl-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]sulfonylamino]propanoate

C21H23NO6S — CID 156602423

IUPACmethyl 3-[benzyl-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]sulfonylamino]propanoate
SMILESCOC(=O)/C=C/c1ccccc1S(=O)(=O)N(CCC(=O)OC)Cc1ccccc1
InChIInChI=1S/C21H23NO6S/c1-27-20(23)13-12-18-10-6-7-11-19(18)29(25,26)22(15-14-21(24)28-2)16-17-8-4-3-5-9-17/h3-13H,14-16H2,1-2H3/b13-12+
InChIKeyJDOPFZHJTWBQRW-OUKQBFOZSA-N
MW417.48 g/mol
LogP2.63
Rot. Bonds9

About methyl 3-[benzyl-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]sulfonylamino]propanoate

methyl 3-[benzyl-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]sulfonylamino]propanoate (PubChem CID 156602423) has the molecular formula C21H23NO6S and a molecular weight of 417.48 g/mol. Its IUPAC name is methyl 3-[benzyl-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[benzyl-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]sulfonylamino]propanoate
PubChem CID156602423
Molecular FormulaC21H23NO6S
Molecular Weight417.48 g/mol
Exact Mass417.12
IUPAC Namemethyl 3-[benzyl-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]sulfonylamino]propanoate
SMILESCOC(=O)/C=C/c1ccccc1S(=O)(=O)N(CCC(=O)OC)Cc1ccccc1
InChIInChI=1S/C21H23NO6S/c1-27-20(23)13-12-18-10-6-7-11-19(18)29(25,26)22(15-14-21(24)28-2)16-17-8-4-3-5-9-17/h3-13H,14-16H2,1-2H3/b13-12+
InChIKeyJDOPFZHJTWBQRW-OUKQBFOZSA-N
XLogP2.63
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[benzyl-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]sulfonylamino]propanoate?
The IUPAC name of methyl 3-[benzyl-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]sulfonylamino]propanoate (CID 156602423) is methyl 3-[benzyl-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]sulfonylamino]propanoate.
What is the SMILES notation for methyl 3-[benzyl-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]sulfonylamino]propanoate?
The canonical SMILES for methyl 3-[benzyl-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]sulfonylamino]propanoate is COC(=O)/C=C/c1ccccc1S(=O)(=O)N(CCC(=O)OC)Cc1ccccc1.
What is the InChIKey of methyl 3-[benzyl-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]sulfonylamino]propanoate?
The InChIKey is JDOPFZHJTWBQRW-OUKQBFOZSA-N. The full InChI is InChI=1S/C21H23NO6S/c1-27-20(23)13-12-18-10-6-7-11-19(18)29(25,26)22(15-14-21(24)28-2)16-17-8-4-3-5-9-17/h3-13H,14-16H2,1-2H3/b13-12+.
What are the key properties of methyl 3-[benzyl-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]sulfonylamino]propanoate?
methyl 3-[benzyl-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]sulfonylamino]propanoate has a molecular weight of 417.48 g/mol, XLogP of 2.63, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[benzyl-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]sulfonylamino]propanoate is sourced from PubChem (CID 156602423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).