[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-hydroxy-5-[(4-nitrophenyl)sulfamoyl]benzoate

C25H24N4O9S — CID 25038875

IUPAC[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-hydroxy-5-[(4-nitrophenyl)sulfamoyl]benzoate
SMILESO=C(COC(=O)c1cc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)ccc1O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C25H24N4O9S/c30-23-10-9-21(39(35,36)27-18-3-7-20(8-4-18)29(33)34)15-22(23)25(32)38-16-24(31)26-17-1-5-19(6-2-17)28-11-13-37-14-12-28/h1-10,15,27,30H,11-14,16H2,(H,26,31)
InChIKeyZOQZAEOXIBCTLA-UHFFFAOYSA-N
MW556.55 g/mol
LogP2.73
Rot. Bonds9

About [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-hydroxy-5-[(4-nitrophenyl)sulfamoyl]benzoate

[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-hydroxy-5-[(4-nitrophenyl)sulfamoyl]benzoate (PubChem CID 25038875) has the molecular formula C25H24N4O9S and a molecular weight of 556.55 g/mol. Its IUPAC name is [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-hydroxy-5-[(4-nitrophenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-hydroxy-5-[(4-nitrophenyl)sulfamoyl]benzoate
PubChem CID25038875
Molecular FormulaC25H24N4O9S
Molecular Weight556.55 g/mol
Exact Mass556.13
IUPAC Name[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-hydroxy-5-[(4-nitrophenyl)sulfamoyl]benzoate
SMILESO=C(COC(=O)c1cc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)ccc1O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C25H24N4O9S/c30-23-10-9-21(39(35,36)27-18-3-7-20(8-4-18)29(33)34)15-22(23)25(32)38-16-24(31)26-17-1-5-19(6-2-17)28-11-13-37-14-12-28/h1-10,15,27,30H,11-14,16H2,(H,26,31)
InChIKeyZOQZAEOXIBCTLA-UHFFFAOYSA-N
XLogP2.73
TPSA177.41 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.55
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-hydroxy-5-[(4-nitrophenyl)sulfamoyl]benzoate
CID 25043847
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 29181204
[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate
CID 3970101
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-hydroxy-5-methoxybenzoate
CID 7404874
[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2-hydroxy-5-[(4-nitrophenyl)sulfamoyl]benzoate
CID 25044127
[2-(4-acetamidoanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16796841
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]benzoate
CID 4841701
(2-anilino-2-oxoethyl) 2-morpholin-4-yl-5-nitrobenzoate
CID 7404236
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 18075404
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 2387173
[2-(4-acetamidoanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate
CID 3586596
2-[methyl-[2-(4-nitroanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 55354340

Frequently Asked Questions

What is the IUPAC name of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-hydroxy-5-[(4-nitrophenyl)sulfamoyl]benzoate?
The IUPAC name of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-hydroxy-5-[(4-nitrophenyl)sulfamoyl]benzoate (CID 25038875) is [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-hydroxy-5-[(4-nitrophenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-hydroxy-5-[(4-nitrophenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-hydroxy-5-[(4-nitrophenyl)sulfamoyl]benzoate is O=C(COC(=O)c1cc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)ccc1O)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-hydroxy-5-[(4-nitrophenyl)sulfamoyl]benzoate?
The InChIKey is ZOQZAEOXIBCTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O9S/c30-23-10-9-21(39(35,36)27-18-3-7-20(8-4-18)29(33)34)15-22(23)25(32)38-16-24(31)26-17-1-5-19(6-2-17)28-11-13-37-14-12-28/h1-10,15,27,30H,11-14,16H2,(H,26,31).
What are the key properties of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-hydroxy-5-[(4-nitrophenyl)sulfamoyl]benzoate?
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-hydroxy-5-[(4-nitrophenyl)sulfamoyl]benzoate has a molecular weight of 556.55 g/mol, XLogP of 2.73, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-hydroxy-5-[(4-nitrophenyl)sulfamoyl]benzoate is sourced from PubChem (CID 25038875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).