[2-[5-(diethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-[[(E)-2-phenylethenyl]sulfonylamino]benzoate

C28H31N3O7S2 — CID 6216805

IUPAC[2-[5-(diethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-[[(E)-2-phenylethenyl]sulfonylamino]benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)COC(=O)c2ccc(NS(=O)(=O)/C=C/c3ccccc3)cc2)c1
InChIInChI=1S/C28H31N3O7S2/c1-4-31(5-2)40(36,37)25-16-11-21(3)26(19-25)29-27(32)20-38-28(33)23-12-14-24(15-13-23)30-39(34,35)18-17-22-9-7-6-8-10-22/h6-19,30H,4-5,20H2,1-3H3,(H,29,32)/b18-17+
InChIKeyFPUIZWMRAWEZEL-ISLYRVAYSA-N
MW585.70 g/mol
LogP4.23
Rot. Bonds12

About [2-[5-(diethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-[[(E)-2-phenylethenyl]sulfonylamino]benzoate

[2-[5-(diethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-[[(E)-2-phenylethenyl]sulfonylamino]benzoate (PubChem CID 6216805) has the molecular formula C28H31N3O7S2 and a molecular weight of 585.70 g/mol. Its IUPAC name is [2-[5-(diethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-[[(E)-2-phenylethenyl]sulfonylamino]benzoate.

Molecular Properties

Compound Name[2-[5-(diethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-[[(E)-2-phenylethenyl]sulfonylamino]benzoate
PubChem CID6216805
Molecular FormulaC28H31N3O7S2
Molecular Weight585.70 g/mol
Exact Mass585.16
IUPAC Name[2-[5-(diethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-[[(E)-2-phenylethenyl]sulfonylamino]benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)COC(=O)c2ccc(NS(=O)(=O)/C=C/c3ccccc3)cc2)c1
InChIInChI=1S/C28H31N3O7S2/c1-4-31(5-2)40(36,37)25-16-11-21(3)26(19-25)29-27(32)20-38-28(33)23-12-14-24(15-13-23)30-39(34,35)18-17-22-9-7-6-8-10-22/h6-19,30H,4-5,20H2,1-3H3,(H,29,32)/b18-17+
InChIKeyFPUIZWMRAWEZEL-ISLYRVAYSA-N
XLogP4.23
TPSA138.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.70
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[5-(diethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-[[(E)-2-phenylethenyl]sulfonylamino]benzoate with MolForge

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Related Compounds

[2-[5-(diethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-methylbenzoate
CID 7971596
[2-(2-nitroanilino)-2-oxoethyl] 4-[[(E)-2-phenylethenyl]sulfonylamino]benzoate
CID 6218496
[2-[5-(diethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 3-hydroxybenzoate
CID 7483419
[2-[5-(diethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-hydroxybenzoate
CID 7484569
(2-anilino-2-oxoethyl) 4-(diethylsulfamoyl)benzoate
CID 2557673
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-(2-phenylethenylsulfonylamino)benzoate
CID 4840837
ethyl 4-[[4-[[(E)-2-phenylethenyl]sulfonylamino]benzoyl]amino]benzoate
CID 24640952
(E)-N-[5-(diethylsulfamoyl)-2-methylphenyl]-3-phenylprop-2-enamide
CID 7688966
[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 3-phenylprop-2-enoate
CID 71953474
[2-(2-chloroanilino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 2557633
[2-[5-(diethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7284489
[2-(4-acetamidoanilino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 55314654

Frequently Asked Questions

What is the IUPAC name of [2-[5-(diethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-[[(E)-2-phenylethenyl]sulfonylamino]benzoate?
The IUPAC name of [2-[5-(diethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-[[(E)-2-phenylethenyl]sulfonylamino]benzoate (CID 6216805) is [2-[5-(diethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-[[(E)-2-phenylethenyl]sulfonylamino]benzoate.
What is the SMILES notation for [2-[5-(diethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-[[(E)-2-phenylethenyl]sulfonylamino]benzoate?
The canonical SMILES for [2-[5-(diethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-[[(E)-2-phenylethenyl]sulfonylamino]benzoate is CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)COC(=O)c2ccc(NS(=O)(=O)/C=C/c3ccccc3)cc2)c1.
What is the InChIKey of [2-[5-(diethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-[[(E)-2-phenylethenyl]sulfonylamino]benzoate?
The InChIKey is FPUIZWMRAWEZEL-ISLYRVAYSA-N. The full InChI is InChI=1S/C28H31N3O7S2/c1-4-31(5-2)40(36,37)25-16-11-21(3)26(19-25)29-27(32)20-38-28(33)23-12-14-24(15-13-23)30-39(34,35)18-17-22-9-7-6-8-10-22/h6-19,30H,4-5,20H2,1-3H3,(H,29,32)/b18-17+.
What are the key properties of [2-[5-(diethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-[[(E)-2-phenylethenyl]sulfonylamino]benzoate?
[2-[5-(diethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-[[(E)-2-phenylethenyl]sulfonylamino]benzoate has a molecular weight of 585.70 g/mol, XLogP of 4.23, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(diethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-[[(E)-2-phenylethenyl]sulfonylamino]benzoate is sourced from PubChem (CID 6216805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).