1-O-methyl 4-O-[1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] benzene-1,4-dicarboxylate

C22H24N2O8S — CID 42985084

IUPAC1-O-methyl 4-O-[1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC(C)C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1
InChIInChI=1S/C22H24N2O8S/c1-15(32-22(27)17-8-6-16(7-9-17)21(26)30-2)20(25)23-18-4-3-5-19(14-18)33(28,29)24-10-12-31-13-11-24/h3-9,14-15H,10-13H2,1-2H3,(H,23,25)
InChIKeyAIVIUPHZTZBZMA-UHFFFAOYSA-N
MW476.51 g/mol
LogP1.68
Rot. Bonds7

About 1-O-methyl 4-O-[1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] benzene-1,4-dicarboxylate

1-O-methyl 4-O-[1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] benzene-1,4-dicarboxylate (PubChem CID 42985084) has the molecular formula C22H24N2O8S and a molecular weight of 476.51 g/mol. Its IUPAC name is 1-O-methyl 4-O-[1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 4-O-[1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] benzene-1,4-dicarboxylate
PubChem CID42985084
Molecular FormulaC22H24N2O8S
Molecular Weight476.51 g/mol
Exact Mass476.13
IUPAC Name1-O-methyl 4-O-[1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC(C)C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1
InChIInChI=1S/C22H24N2O8S/c1-15(32-22(27)17-8-6-16(7-9-17)21(26)30-2)20(25)23-18-4-3-5-19(14-18)33(28,29)24-10-12-31-13-11-24/h3-9,14-15H,10-13H2,1-2H3,(H,23,25)
InChIKeyAIVIUPHZTZBZMA-UHFFFAOYSA-N
XLogP1.68
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-O-methyl 4-O-[1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] benzene-1,4-dicarboxylate with MolForge

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Related Compounds

[(2R)-1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 26005872
[(2R)-1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
CID 8545677
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-morpholin-4-ylsulfonylbenzoate
CID 16521687
[1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 45353523
2-amino-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
CID 119262356
[1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 4846874
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 42974485
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonylbenzoate
CID 2108270
[1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 3-(4-methoxyphenoxy)propanoate
CID 42969863
[(2S)-1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 4-phenoxybenzoate
CID 26919544
[1-(carbamoylamino)-1-oxopropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate
CID 5029148
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate
CID 7699481

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-[1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] benzene-1,4-dicarboxylate?
The IUPAC name of 1-O-methyl 4-O-[1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] benzene-1,4-dicarboxylate (CID 42985084) is 1-O-methyl 4-O-[1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] benzene-1,4-dicarboxylate.
What is the SMILES notation for 1-O-methyl 4-O-[1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] benzene-1,4-dicarboxylate?
The canonical SMILES for 1-O-methyl 4-O-[1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC(C)C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1.
What is the InChIKey of 1-O-methyl 4-O-[1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] benzene-1,4-dicarboxylate?
The InChIKey is AIVIUPHZTZBZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O8S/c1-15(32-22(27)17-8-6-16(7-9-17)21(26)30-2)20(25)23-18-4-3-5-19(14-18)33(28,29)24-10-12-31-13-11-24/h3-9,14-15H,10-13H2,1-2H3,(H,23,25).
What are the key properties of 1-O-methyl 4-O-[1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] benzene-1,4-dicarboxylate?
1-O-methyl 4-O-[1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] benzene-1,4-dicarboxylate has a molecular weight of 476.51 g/mol, XLogP of 1.68, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-[1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 42985084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).