[2-[4-(diethylamino)anilino]-2-oxoethyl] 5-[(4-methoxyphenyl)sulfamoyl]-2-methylbenzoate

C27H31N3O6S — CID 4646786

IUPAC[2-[4-(diethylamino)anilino]-2-oxoethyl] 5-[(4-methoxyphenyl)sulfamoyl]-2-methylbenzoate
SMILESCCN(CC)c1ccc(NC(=O)COC(=O)c2cc(S(=O)(=O)Nc3ccc(OC)cc3)ccc2C)cc1
InChIInChI=1S/C27H31N3O6S/c1-5-30(6-2)22-12-8-20(9-13-22)28-26(31)18-36-27(32)25-17-24(16-7-19(25)3)37(33,34)29-21-10-14-23(35-4)15-11-21/h7-17,29H,5-6,18H2,1-4H3,(H,28,31)
InChIKeyQWNGLZNCAAFGAU-UHFFFAOYSA-N
MW525.63 g/mol
LogP4.45
Rot. Bonds11

About [2-[4-(diethylamino)anilino]-2-oxoethyl] 5-[(4-methoxyphenyl)sulfamoyl]-2-methylbenzoate

[2-[4-(diethylamino)anilino]-2-oxoethyl] 5-[(4-methoxyphenyl)sulfamoyl]-2-methylbenzoate (PubChem CID 4646786) has the molecular formula C27H31N3O6S and a molecular weight of 525.63 g/mol. Its IUPAC name is [2-[4-(diethylamino)anilino]-2-oxoethyl] 5-[(4-methoxyphenyl)sulfamoyl]-2-methylbenzoate.

Molecular Properties

Compound Name[2-[4-(diethylamino)anilino]-2-oxoethyl] 5-[(4-methoxyphenyl)sulfamoyl]-2-methylbenzoate
PubChem CID4646786
Molecular FormulaC27H31N3O6S
Molecular Weight525.63 g/mol
Exact Mass525.19
IUPAC Name[2-[4-(diethylamino)anilino]-2-oxoethyl] 5-[(4-methoxyphenyl)sulfamoyl]-2-methylbenzoate
SMILESCCN(CC)c1ccc(NC(=O)COC(=O)c2cc(S(=O)(=O)Nc3ccc(OC)cc3)ccc2C)cc1
InChIInChI=1S/C27H31N3O6S/c1-5-30(6-2)22-12-8-20(9-13-22)28-26(31)18-36-27(32)25-17-24(16-7-19(25)3)37(33,34)29-21-10-14-23(35-4)15-11-21/h7-17,29H,5-6,18H2,1-4H3,(H,28,31)
InChIKeyQWNGLZNCAAFGAU-UHFFFAOYSA-N
XLogP4.45
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.63
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 2387173
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7751982
[2-(4-methoxyanilino)-2-oxoethyl] 4-[(4-ethoxyphenyl)sulfonylamino]benzoate
CID 2369538
[2-(4-methoxyanilino)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18085306
5-[(4-methoxyphenyl)sulfamoyl]-2-methyl-N-[1-[4-(propanoylamino)phenyl]ethyl]benzamide
CID 55657800
N-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-5-[(4-methoxyphenyl)sulfamoyl]-2-methylbenzamide
CID 55868533
[2-(4-acetamidoanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849964
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519907
[2-(4-methoxyanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 7994064
[2-(4-nitroanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 42967784
2-(4-chloro-3,5-dimethylphenoxy)-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]acetamide
CID 3539926
N-butan-2-yl-5-[(4-methoxyphenyl)sulfamoyl]-2-methylbenzamide
CID 51160733

Frequently Asked Questions

What is the IUPAC name of [2-[4-(diethylamino)anilino]-2-oxoethyl] 5-[(4-methoxyphenyl)sulfamoyl]-2-methylbenzoate?
The IUPAC name of [2-[4-(diethylamino)anilino]-2-oxoethyl] 5-[(4-methoxyphenyl)sulfamoyl]-2-methylbenzoate (CID 4646786) is [2-[4-(diethylamino)anilino]-2-oxoethyl] 5-[(4-methoxyphenyl)sulfamoyl]-2-methylbenzoate.
What is the SMILES notation for [2-[4-(diethylamino)anilino]-2-oxoethyl] 5-[(4-methoxyphenyl)sulfamoyl]-2-methylbenzoate?
The canonical SMILES for [2-[4-(diethylamino)anilino]-2-oxoethyl] 5-[(4-methoxyphenyl)sulfamoyl]-2-methylbenzoate is CCN(CC)c1ccc(NC(=O)COC(=O)c2cc(S(=O)(=O)Nc3ccc(OC)cc3)ccc2C)cc1.
What is the InChIKey of [2-[4-(diethylamino)anilino]-2-oxoethyl] 5-[(4-methoxyphenyl)sulfamoyl]-2-methylbenzoate?
The InChIKey is QWNGLZNCAAFGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O6S/c1-5-30(6-2)22-12-8-20(9-13-22)28-26(31)18-36-27(32)25-17-24(16-7-19(25)3)37(33,34)29-21-10-14-23(35-4)15-11-21/h7-17,29H,5-6,18H2,1-4H3,(H,28,31).
What are the key properties of [2-[4-(diethylamino)anilino]-2-oxoethyl] 5-[(4-methoxyphenyl)sulfamoyl]-2-methylbenzoate?
[2-[4-(diethylamino)anilino]-2-oxoethyl] 5-[(4-methoxyphenyl)sulfamoyl]-2-methylbenzoate has a molecular weight of 525.63 g/mol, XLogP of 4.45, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(diethylamino)anilino]-2-oxoethyl] 5-[(4-methoxyphenyl)sulfamoyl]-2-methylbenzoate is sourced from PubChem (CID 4646786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).