[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate

C23H28N2O8S — CID 5128939

IUPAC[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
SMILESCOc1ccc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OC
InChIInChI=1S/C23H28N2O8S/c1-30-20-9-6-18(15-21(20)31-2)24-22(26)16-33-23(27)10-5-17-3-7-19(8-4-17)34(28,29)25-11-13-32-14-12-25/h3-4,6-9,15H,5,10-14,16H2,1-2H3,(H,24,26)
InChIKeyLFMUZOUUWOZLEC-UHFFFAOYSA-N
MW492.55 g/mol
LogP1.84
Rot. Bonds10

About [2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate

[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate (PubChem CID 5128939) has the molecular formula C23H28N2O8S and a molecular weight of 492.55 g/mol. Its IUPAC name is [2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
PubChem CID5128939
Molecular FormulaC23H28N2O8S
Molecular Weight492.55 g/mol
Exact Mass492.16
IUPAC Name[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
SMILESCOc1ccc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OC
InChIInChI=1S/C23H28N2O8S/c1-30-20-9-6-18(15-21(20)31-2)24-22(26)16-33-23(27)10-5-17-3-7-19(8-4-17)34(28,29)25-11-13-32-14-12-25/h3-4,6-9,15H,5,10-14,16H2,1-2H3,(H,24,26)
InChIKeyLFMUZOUUWOZLEC-UHFFFAOYSA-N
XLogP1.84
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-piperidinylsulfonyl)benzamide
CID 1262699
[2-(3,4-Dimethoxyanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 4853782
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 4854007
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate
CID 16247877
2-[(3,4-Dimethoxy-phenyl)-(toluene-4-sulfonyl)-amino]-N-(2-ethoxy-phenyl)-acetamide
CID 1120614
N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-4-isobutylsulfamoyl-benzamide
CID 654454
N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-4-(piperidine-1-sulfonyl)-benzamide
CID 655655
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-{[(2-phenylethyl)amino]sulfonyl}phenyl)propanamide
CID 1006928
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
CID 1007014
3-[4-(tert-butylsulfamoyl)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 1007851
N-(1,3-benzodioxol-5-yl)-1-[(4-methylphenyl)sulfonyl]piperidine-4-carboxamide
CID 1077681
N-Benzo[1,3]dioxol-5-yl-3-(4-isopropylsulfamoyl-phenyl)-propionamide
CID 1090448

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate?
The IUPAC name of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate (CID 5128939) is [2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate.
What is the SMILES notation for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate?
The canonical SMILES for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate is COc1ccc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate?
The InChIKey is LFMUZOUUWOZLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O8S/c1-30-20-9-6-18(15-21(20)31-2)24-22(26)16-33-23(27)10-5-17-3-7-19(8-4-17)34(28,29)25-11-13-32-14-12-25/h3-4,6-9,15H,5,10-14,16H2,1-2H3,(H,24,26).
What are the key properties of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate?
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate has a molecular weight of 492.55 g/mol, XLogP of 1.84, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate is sourced from PubChem (CID 5128939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).