[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate

C21H20N2O8S — CID 3501685

IUPAC[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
SMILESCc1cc(=O)oc2cc(OCC(=O)OC(C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc12
InChIInChI=1S/C21H20N2O8S/c1-12-9-19(24)31-18-10-15(5-8-17(12)18)29-11-20(25)30-13(2)21(26)23-14-3-6-16(7-4-14)32(22,27)28/h3-10,13H,11H2,1-2H3,(H,23,26)(H2,22,27,28)
InChIKeyQILBIEMHKDQQDW-UHFFFAOYSA-N
MW460.46 g/mol
LogP1.70
Rot. Bonds7

About [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate

[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate (PubChem CID 3501685) has the molecular formula C21H20N2O8S and a molecular weight of 460.46 g/mol. Its IUPAC name is [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate.

Molecular Properties

Compound Name[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
PubChem CID3501685
Molecular FormulaC21H20N2O8S
Molecular Weight460.46 g/mol
Exact Mass460.09
IUPAC Name[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
SMILESCc1cc(=O)oc2cc(OCC(=O)OC(C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc12
InChIInChI=1S/C21H20N2O8S/c1-12-9-19(24)31-18-10-15(5-8-17(12)18)29-11-20(25)30-13(2)21(26)23-14-3-6-16(7-4-14)32(22,27)28/h3-10,13H,11H2,1-2H3,(H,23,26)(H2,22,27,28)
InChIKeyQILBIEMHKDQQDW-UHFFFAOYSA-N
XLogP1.70
TPSA155.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(7-Methoxy-2-Oxo-2h-Chromen-4-Yl)-N-(4-Sulfamoylphenyl)acetamide
CID 41180562
(E)-2-cyano-N-(4-sulfamoylphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enamide
CID 71578500
[2-[5-(Dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 4192758
[2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 6163290
N-(2-ethoxyphenyl)-2-(2-oxochromen-7-yl)oxyacetamide
CID 888665
N-(2,4-difluorophenyl)-2-((4-methyl-2-oxo-2H-chromen-7-yl)oxy)acetamide
CID 907421
(2E)-3-(2,4-dimethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 1178394
[2-(2-Fluoroanilino)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 2365358
[2-(2,6-Dimethylanilino)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 2403465
[2-Oxo-2-(4-sulfamoylanilino)ethyl] 2-oxochromene-3-carboxylate
CID 2421642
[2-Oxo-2-(4-sulfamoylanilino)ethyl] 2-naphthalen-2-yloxyacetate
CID 2465842
N-{5-[(diethylamino)sulfonyl]-2-methoxyphenyl}-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide
CID 2946893

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The IUPAC name of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate (CID 3501685) is [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate.
What is the SMILES notation for [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The canonical SMILES for [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate is Cc1cc(=O)oc2cc(OCC(=O)OC(C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc12.
What is the InChIKey of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The InChIKey is QILBIEMHKDQQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O8S/c1-12-9-19(24)31-18-10-15(5-8-17(12)18)29-11-20(25)30-13(2)21(26)23-14-3-6-16(7-4-14)32(22,27)28/h3-10,13H,11H2,1-2H3,(H,23,26)(H2,22,27,28).
What are the key properties of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate has a molecular weight of 460.46 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate is sourced from PubChem (CID 3501685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).