[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate

C22H27N3O7S2 — CID 6215997

IUPAC[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
SMILESCCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)CNS(=O)(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C22H27N3O7S2/c1-3-25(4-2)34(30,31)20-12-10-19(11-13-20)24-21(26)17-32-22(27)16-23-33(28,29)15-14-18-8-6-5-7-9-18/h5-15,23H,3-4,16-17H2,1-2H3,(H,24,26)/b15-14+
InChIKeyLDEYASRELOIXJG-CCEZHUSRSA-N
MW509.61 g/mol
LogP1.79
Rot. Bonds12

About [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate

[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate (PubChem CID 6215997) has the molecular formula C22H27N3O7S2 and a molecular weight of 509.61 g/mol. Its IUPAC name is [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate.

Molecular Properties

Compound Name[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
PubChem CID6215997
Molecular FormulaC22H27N3O7S2
Molecular Weight509.61 g/mol
Exact Mass509.13
IUPAC Name[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
SMILESCCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)CNS(=O)(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C22H27N3O7S2/c1-3-25(4-2)34(30,31)20-12-10-19(11-13-20)24-21(26)17-32-22(27)16-23-33(28,29)15-14-18-8-6-5-7-9-18/h5-15,23H,3-4,16-17H2,1-2H3,(H,24,26)/b15-14+
InChIKeyLDEYASRELOIXJG-CCEZHUSRSA-N
XLogP1.79
TPSA138.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate?
The IUPAC name of [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate (CID 6215997) is [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate.
What is the SMILES notation for [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate?
The canonical SMILES for [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate is CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)CNS(=O)(=O)/C=C/c2ccccc2)cc1.
What is the InChIKey of [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate?
The InChIKey is LDEYASRELOIXJG-CCEZHUSRSA-N. The full InChI is InChI=1S/C22H27N3O7S2/c1-3-25(4-2)34(30,31)20-12-10-19(11-13-20)24-21(26)17-32-22(27)16-23-33(28,29)15-14-18-8-6-5-7-9-18/h5-15,23H,3-4,16-17H2,1-2H3,(H,24,26)/b15-14+.
What are the key properties of [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate?
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate has a molecular weight of 509.61 g/mol, XLogP of 1.79, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate is sourced from PubChem (CID 6215997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).