[2-(methylamino)-2-oxoethyl] 4-[(4-acetylphenyl)sulfonylamino]benzoate

C18H18N2O6S — CID 7741002

IUPAC[2-(methylamino)-2-oxoethyl] 4-[(4-acetylphenyl)sulfonylamino]benzoate
SMILESCNC(=O)COC(=O)c1ccc(NS(=O)(=O)c2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C18H18N2O6S/c1-12(21)13-5-9-16(10-6-13)27(24,25)20-15-7-3-14(4-8-15)18(23)26-11-17(22)19-2/h3-10,20H,11H2,1-2H3,(H,19,22)
InChIKeyAVKHLMAEAKVITC-UHFFFAOYSA-N
MW390.42 g/mol
LogP1.59
Rot. Bonds7

About [2-(methylamino)-2-oxoethyl] 4-[(4-acetylphenyl)sulfonylamino]benzoate

[2-(methylamino)-2-oxoethyl] 4-[(4-acetylphenyl)sulfonylamino]benzoate (PubChem CID 7741002) has the molecular formula C18H18N2O6S and a molecular weight of 390.42 g/mol. Its IUPAC name is [2-(methylamino)-2-oxoethyl] 4-[(4-acetylphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name[2-(methylamino)-2-oxoethyl] 4-[(4-acetylphenyl)sulfonylamino]benzoate
PubChem CID7741002
Molecular FormulaC18H18N2O6S
Molecular Weight390.42 g/mol
Exact Mass390.09
IUPAC Name[2-(methylamino)-2-oxoethyl] 4-[(4-acetylphenyl)sulfonylamino]benzoate
SMILESCNC(=O)COC(=O)c1ccc(NS(=O)(=O)c2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C18H18N2O6S/c1-12(21)13-5-9-16(10-6-13)27(24,25)20-15-7-3-14(4-8-15)18(23)26-11-17(22)19-2/h3-10,20H,11H2,1-2H3,(H,19,22)
InChIKeyAVKHLMAEAKVITC-UHFFFAOYSA-N
XLogP1.59
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3,3-dimethyl-2-oxobutyl) 4-[(4-acetylphenyl)sulfonylamino]benzoate
CID 7741006
[2-(dimethylamino)-2-oxoethyl] 4-[(4-acetylphenyl)sulfonylamino]benzoate
CID 7740998
[2-(4-acetylanilino)-2-oxoethyl] 4-[(4-ethoxyphenyl)sulfonylamino]benzoate
CID 2118244
(2-amino-2-oxoethyl) 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 2511957
propan-2-yl 4-[(4-acetylphenyl)sulfonylamino]benzoate
CID 7938904
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-[(4-bromophenyl)sulfonylamino]benzoate
CID 30515965
[2-oxo-2-(propylamino)ethyl] 4-[(4-fluorophenyl)sulfamoyl]benzoate
CID 9329423
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 2511770
ethyl 4-[(4-iodophenyl)sulfamoyl]benzoate
CID 26967680
phenacyl 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 46675318
[2-oxo-2-(1-phenylethylamino)ethyl] 4-(phenylsulfamoyl)benzoate
CID 55313712
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-(phenylsulfamoyl)benzoate
CID 2450471

Frequently Asked Questions

What is the IUPAC name of [2-(methylamino)-2-oxoethyl] 4-[(4-acetylphenyl)sulfonylamino]benzoate?
The IUPAC name of [2-(methylamino)-2-oxoethyl] 4-[(4-acetylphenyl)sulfonylamino]benzoate (CID 7741002) is [2-(methylamino)-2-oxoethyl] 4-[(4-acetylphenyl)sulfonylamino]benzoate.
What is the SMILES notation for [2-(methylamino)-2-oxoethyl] 4-[(4-acetylphenyl)sulfonylamino]benzoate?
The canonical SMILES for [2-(methylamino)-2-oxoethyl] 4-[(4-acetylphenyl)sulfonylamino]benzoate is CNC(=O)COC(=O)c1ccc(NS(=O)(=O)c2ccc(C(C)=O)cc2)cc1.
What is the InChIKey of [2-(methylamino)-2-oxoethyl] 4-[(4-acetylphenyl)sulfonylamino]benzoate?
The InChIKey is AVKHLMAEAKVITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6S/c1-12(21)13-5-9-16(10-6-13)27(24,25)20-15-7-3-14(4-8-15)18(23)26-11-17(22)19-2/h3-10,20H,11H2,1-2H3,(H,19,22).
What are the key properties of [2-(methylamino)-2-oxoethyl] 4-[(4-acetylphenyl)sulfonylamino]benzoate?
[2-(methylamino)-2-oxoethyl] 4-[(4-acetylphenyl)sulfonylamino]benzoate has a molecular weight of 390.42 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)-2-oxoethyl] 4-[(4-acetylphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 7741002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).