[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate

C19H20ClN3O6S — CID 4002981

IUPAC[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
SMILESNc1cc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)ccc1Cl
InChIInChI=1S/C19H20ClN3O6S/c20-16-5-4-13(10-17(16)21)19(25)29-12-18(24)22-14-2-1-3-15(11-14)30(26,27)23-6-8-28-9-7-23/h1-5,10-11H,6-9,12,21H2,(H,22,24)
InChIKeyGTOYGODIXVZZAR-UHFFFAOYSA-N
MW453.90 g/mol
LogP1.74
Rot. Bonds6

About [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate

[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate (PubChem CID 4002981) has the molecular formula C19H20ClN3O6S and a molecular weight of 453.90 g/mol. Its IUPAC name is [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
PubChem CID4002981
Molecular FormulaC19H20ClN3O6S
Molecular Weight453.90 g/mol
Exact Mass453.08
IUPAC Name[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
SMILESNc1cc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)ccc1Cl
InChIInChI=1S/C19H20ClN3O6S/c20-16-5-4-13(10-17(16)21)19(25)29-12-18(24)22-14-2-1-3-15(11-14)30(26,27)23-6-8-28-9-7-23/h1-5,10-11H,6-9,12,21H2,(H,22,24)
InChIKeyGTOYGODIXVZZAR-UHFFFAOYSA-N
XLogP1.74
TPSA128.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.90
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[2-(2-Methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 3992685
[2-(Dimethylamino)-2-oxoethyl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2083980
(2-Anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 2122384
[2-Oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(methylsulfamoyl)benzoate
CID 2129018
2-[(2-Chlorophenyl)amino]-2-oxoethyl 3-(dimethylamino)benzoate
CID 2350074
[2-(methylamino)-2-oxoethyl] 2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 2365514
(2-Amino-2-oxoethyl) 4-chloro-3-[methyl(phenyl)sulfamoyl]benzoate
CID 2376707
[2-Oxo-2-(prop-2-enylamino)ethyl] 3-[benzyl(phenyl)sulfamoyl]-4-chlorobenzoate
CID 2395779
[2-(5-Chloro-2-cyanoanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2432862
[2-(4-Morpholin-4-ylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2489658
[2-(2,3-Dimethylanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2557091
[2-(2-Methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-methylbenzoate
CID 3473129

Frequently Asked Questions

What is the IUPAC name of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate?
The IUPAC name of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate (CID 4002981) is [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate.
What is the SMILES notation for [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate?
The canonical SMILES for [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate is Nc1cc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)ccc1Cl.
What is the InChIKey of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate?
The InChIKey is GTOYGODIXVZZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O6S/c20-16-5-4-13(10-17(16)21)19(25)29-12-18(24)22-14-2-1-3-15(11-14)30(26,27)23-6-8-28-9-7-23/h1-5,10-11H,6-9,12,21H2,(H,22,24).
What are the key properties of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate?
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate has a molecular weight of 453.90 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate is sourced from PubChem (CID 4002981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).