[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate

C22H25ClN2O6S — CID 5002993

IUPAC[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
SMILESO=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCc1ccc(Cl)cc1
InChIInChI=1S/C22H25ClN2O6S/c23-19-6-1-18(2-7-19)15-24-21(26)16-31-22(27)10-5-17-3-8-20(9-4-17)32(28,29)25-11-13-30-14-12-25/h1-4,6-9H,5,10-16H2,(H,24,26)
InChIKeyQQRNBJOMGHKCMB-UHFFFAOYSA-N
MW480.97 g/mol
LogP2.15
Rot. Bonds9

About [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate (PubChem CID 5002993) has the molecular formula C22H25ClN2O6S and a molecular weight of 480.97 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
PubChem CID5002993
Molecular FormulaC22H25ClN2O6S
Molecular Weight480.97 g/mol
Exact Mass480.11
IUPAC Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
SMILESO=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCc1ccc(Cl)cc1
InChIInChI=1S/C22H25ClN2O6S/c23-19-6-1-18(2-7-19)15-24-21(26)16-31-22(27)10-5-17-3-8-20(9-4-17)32(28,29)25-11-13-30-14-12-25/h1-4,6-9H,5,10-16H2,(H,24,26)
InChIKeyQQRNBJOMGHKCMB-UHFFFAOYSA-N
XLogP2.15
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.97
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-Methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 3992685
[2-Oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3,3-diphenylpropanoate
CID 2105722
[2-[(4-Chlorophenyl)methylamino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2433615
4-chloro-3-(4-morpholinylsulfonyl)-N-(2-phenylethyl)benzamide
CID 1022004
N-[2-(4-chlorophenyl)ethyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide
CID 2085561
[2-[(3-Chlorophenyl)methylamino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 16293289
[2-(Benzylamino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
CID 2417702
[2-[(4-Chlorophenyl)methylamino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 2557910
[2-Oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-phenylpropanoate
CID 3676655
[2-(2-Methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 5211551
(E)-N-[(4-chlorophenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2348553
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 2371036

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate?
The IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate (CID 5002993) is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate.
What is the SMILES notation for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate?
The canonical SMILES for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate is O=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCc1ccc(Cl)cc1.
What is the InChIKey of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate?
The InChIKey is QQRNBJOMGHKCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O6S/c23-19-6-1-18(2-7-19)15-24-21(26)16-31-22(27)10-5-17-3-8-20(9-4-17)32(28,29)25-11-13-30-14-12-25/h1-4,6-9H,5,10-16H2,(H,24,26).
What are the key properties of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate?
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate has a molecular weight of 480.97 g/mol, XLogP of 2.15, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate is sourced from PubChem (CID 5002993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).