methyl 3-[methyl-[[3-(4-methylphenyl)-2-oxochromen-6-yl]-(4-methylphenyl)sulfonylsulfamoyl]amino]propanoate

C28H28N2O8S2 — CID 177149596

IUPACmethyl 3-[methyl-[[3-(4-methylphenyl)-2-oxochromen-6-yl]-(4-methylphenyl)sulfonylsulfamoyl]amino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)N(c1ccc2oc(=O)c(-c3ccc(C)cc3)cc2c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H28N2O8S2/c1-19-5-9-21(10-6-19)25-18-22-17-23(11-14-26(22)38-28(25)32)30(39(33,34)24-12-7-20(2)8-13-24)40(35,36)29(3)16-15-27(31)37-4/h5-14,17-18H,15-16H2,1-4H3
InChIKeyIKQHSSHLQAKXRI-UHFFFAOYSA-N
MW584.67 g/mol
LogP4.01
Rot. Bonds9

About methyl 3-[methyl-[[3-(4-methylphenyl)-2-oxochromen-6-yl]-(4-methylphenyl)sulfonylsulfamoyl]amino]propanoate

methyl 3-[methyl-[[3-(4-methylphenyl)-2-oxochromen-6-yl]-(4-methylphenyl)sulfonylsulfamoyl]amino]propanoate (PubChem CID 177149596) has the molecular formula C28H28N2O8S2 and a molecular weight of 584.67 g/mol. Its IUPAC name is methyl 3-[methyl-[[3-(4-methylphenyl)-2-oxochromen-6-yl]-(4-methylphenyl)sulfonylsulfamoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[methyl-[[3-(4-methylphenyl)-2-oxochromen-6-yl]-(4-methylphenyl)sulfonylsulfamoyl]amino]propanoate
PubChem CID177149596
Molecular FormulaC28H28N2O8S2
Molecular Weight584.67 g/mol
Exact Mass584.13
IUPAC Namemethyl 3-[methyl-[[3-(4-methylphenyl)-2-oxochromen-6-yl]-(4-methylphenyl)sulfonylsulfamoyl]amino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)N(c1ccc2oc(=O)c(-c3ccc(C)cc3)cc2c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H28N2O8S2/c1-19-5-9-21(10-6-19)25-18-22-17-23(11-14-26(22)38-28(25)32)30(39(33,34)24-12-7-20(2)8-13-24)40(35,36)29(3)16-15-27(31)37-4/h5-14,17-18H,15-16H2,1-4H3
InChIKeyIKQHSSHLQAKXRI-UHFFFAOYSA-N
XLogP4.01
TPSA131.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.67
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[3-(4-methylphenyl)-2-oxochromen-6-yl]-N-(4-methylphenyl)sulfonylbenzenesulfonamide
CID 177149610
N-[3-(4-methoxyphenyl)-2-oxochromen-6-yl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
CID 177149570
methyl 3-[methyl-[[3-(4-methylphenyl)-2-oxochromen-6-yl]sulfamoyl]amino]propanoate
CID 177149626
N-(3-formyl-2-oxochromen-6-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
CID 177149604
N-(4-methoxyphenyl)sulfonyl-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide
CID 177149644
N-(2-hydroxyethylsulfonyl)-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide
CID 177149544
N-[4-(3,3-dihydroxypropyl)phenyl]sulfonyl-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide
CID 177149465
N-methyl-2-(methylamino)-N-[3-(4-methylphenyl)-2-oxochromen-6-yl]ethanesulfonamide
CID 177149606
4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]-N-(2-phenylmethoxyethylsulfonyl)benzenesulfonamide
CID 177149536
4-methyl-N-(4-methylphenyl)sulfonyl-N-[2-oxo-3-(2-phenylethynyl)chromen-6-yl]benzenesulfonamide
CID 177149553
6-hydroxy-3-(4-methylphenyl)chromen-2-one
CID 56594088
N-[3-(2-methylphenyl)-2-oxochromen-6-yl]-N-(4-methylphenyl)sulfonyl-2-phenylmethoxyacetamide
CID 177149592

Frequently Asked Questions

What is the IUPAC name of methyl 3-[methyl-[[3-(4-methylphenyl)-2-oxochromen-6-yl]-(4-methylphenyl)sulfonylsulfamoyl]amino]propanoate?
The IUPAC name of methyl 3-[methyl-[[3-(4-methylphenyl)-2-oxochromen-6-yl]-(4-methylphenyl)sulfonylsulfamoyl]amino]propanoate (CID 177149596) is methyl 3-[methyl-[[3-(4-methylphenyl)-2-oxochromen-6-yl]-(4-methylphenyl)sulfonylsulfamoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[methyl-[[3-(4-methylphenyl)-2-oxochromen-6-yl]-(4-methylphenyl)sulfonylsulfamoyl]amino]propanoate?
The canonical SMILES for methyl 3-[methyl-[[3-(4-methylphenyl)-2-oxochromen-6-yl]-(4-methylphenyl)sulfonylsulfamoyl]amino]propanoate is COC(=O)CCN(C)S(=O)(=O)N(c1ccc2oc(=O)c(-c3ccc(C)cc3)cc2c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 3-[methyl-[[3-(4-methylphenyl)-2-oxochromen-6-yl]-(4-methylphenyl)sulfonylsulfamoyl]amino]propanoate?
The InChIKey is IKQHSSHLQAKXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O8S2/c1-19-5-9-21(10-6-19)25-18-22-17-23(11-14-26(22)38-28(25)32)30(39(33,34)24-12-7-20(2)8-13-24)40(35,36)29(3)16-15-27(31)37-4/h5-14,17-18H,15-16H2,1-4H3.
What are the key properties of methyl 3-[methyl-[[3-(4-methylphenyl)-2-oxochromen-6-yl]-(4-methylphenyl)sulfonylsulfamoyl]amino]propanoate?
methyl 3-[methyl-[[3-(4-methylphenyl)-2-oxochromen-6-yl]-(4-methylphenyl)sulfonylsulfamoyl]amino]propanoate has a molecular weight of 584.67 g/mol, XLogP of 4.01, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[methyl-[[3-(4-methylphenyl)-2-oxochromen-6-yl]-(4-methylphenyl)sulfonylsulfamoyl]amino]propanoate is sourced from PubChem (CID 177149596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).