[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]benzoate

C25H24ClN3O6S — CID 4841701

IUPAC[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]benzoate
SMILESO=C(COC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C25H24ClN3O6S/c26-18-5-11-21(12-6-18)36(32,33)28-23-4-2-1-3-22(23)25(31)35-17-24(30)27-19-7-9-20(10-8-19)29-13-15-34-16-14-29/h1-12,28H,13-17H2,(H,27,30)
InChIKeyAHUKAAWDVPYTBO-UHFFFAOYSA-N
MW530.00 g/mol
LogP3.77
Rot. Bonds8

About [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]benzoate

[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]benzoate (PubChem CID 4841701) has the molecular formula C25H24ClN3O6S and a molecular weight of 530.00 g/mol. Its IUPAC name is [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]benzoate
PubChem CID4841701
Molecular FormulaC25H24ClN3O6S
Molecular Weight530.00 g/mol
Exact Mass529.11
IUPAC Name[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]benzoate
SMILESO=C(COC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C25H24ClN3O6S/c26-18-5-11-21(12-6-18)36(32,33)28-23-4-2-1-3-22(23)25(31)35-17-24(30)27-19-7-9-20(10-8-19)29-13-15-34-16-14-29/h1-12,28H,13-17H2,(H,27,30)
InChIKeyAHUKAAWDVPYTBO-UHFFFAOYSA-N
XLogP3.77
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.00
LogP ≤ 53.77
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-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 2417027
[2-(4-chlorophenyl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]benzoate
CID 16521702
[2-oxo-2-(propylamino)ethyl] 2-[(4-chlorophenyl)sulfonylamino]benzoate
CID 2508682
2-[(4-chlorophenyl)sulfonylamino]-5-morpholin-4-yl-N-(4-morpholin-4-ylsulfonylphenyl)benzamide
CID 18328751
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 17419831
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-hydroxy-5-[(4-nitrophenyl)sulfamoyl]benzoate
CID 25038875
[2-(4-methoxyanilino)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]benzoate
CID 2553219
4-[(2-fluorophenyl)sulfamoyl]-N-(4-morpholin-4-ylphenyl)benzamide
CID 4785273
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]benzoate
CID 42967797
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7603952
N-[3-[(2-chlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]-2-[(4-chlorophenyl)sulfonylamino]benzamide
CID 4206577
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2,4-dichlorobenzoate
CID 7857974

Frequently Asked Questions

What is the IUPAC name of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]benzoate?
The IUPAC name of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]benzoate (CID 4841701) is [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]benzoate.
What is the SMILES notation for [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]benzoate?
The canonical SMILES for [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]benzoate is O=C(COC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]benzoate?
The InChIKey is AHUKAAWDVPYTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O6S/c26-18-5-11-21(12-6-18)36(32,33)28-23-4-2-1-3-22(23)25(31)35-17-24(30)27-19-7-9-20(10-8-19)29-13-15-34-16-14-29/h1-12,28H,13-17H2,(H,27,30).
What are the key properties of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]benzoate?
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]benzoate has a molecular weight of 530.00 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 4841701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).