(7-methoxy-2-oxochromen-4-yl)methyl 3-(benzylsulfamoyl)benzoate

C25H21NO7S — CID 3535835

IUPAC(7-methoxy-2-oxochromen-4-yl)methyl 3-(benzylsulfamoyl)benzoate
SMILESCOc1ccc2c(COC(=O)c3cccc(S(=O)(=O)NCc4ccccc4)c3)cc(=O)oc2c1
InChIInChI=1S/C25H21NO7S/c1-31-20-10-11-22-19(13-24(27)33-23(22)14-20)16-32-25(28)18-8-5-9-21(12-18)34(29,30)26-15-17-6-3-2-4-7-17/h2-14,26H,15-16H2,1H3
InChIKeyLLUVTWXQYBIJPV-UHFFFAOYSA-N
MW479.51 g/mol
LogP3.64
Rot. Bonds8

About (7-methoxy-2-oxochromen-4-yl)methyl 3-(benzylsulfamoyl)benzoate

(7-methoxy-2-oxochromen-4-yl)methyl 3-(benzylsulfamoyl)benzoate (PubChem CID 3535835) has the molecular formula C25H21NO7S and a molecular weight of 479.51 g/mol. Its IUPAC name is (7-methoxy-2-oxochromen-4-yl)methyl 3-(benzylsulfamoyl)benzoate.

Molecular Properties

Compound Name(7-methoxy-2-oxochromen-4-yl)methyl 3-(benzylsulfamoyl)benzoate
PubChem CID3535835
Molecular FormulaC25H21NO7S
Molecular Weight479.51 g/mol
Exact Mass479.10
IUPAC Name(7-methoxy-2-oxochromen-4-yl)methyl 3-(benzylsulfamoyl)benzoate
SMILESCOc1ccc2c(COC(=O)c3cccc(S(=O)(=O)NCc4ccccc4)c3)cc(=O)oc2c1
InChIInChI=1S/C25H21NO7S/c1-31-20-10-11-22-19(13-24(27)33-23(22)14-20)16-32-25(28)18-8-5-9-21(12-18)34(29,30)26-15-17-6-3-2-4-7-17/h2-14,26H,15-16H2,1H3
InChIKeyLLUVTWXQYBIJPV-UHFFFAOYSA-N
XLogP3.64
TPSA111.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(7-methoxy-2-oxochromen-4-yl)methyl 4-(ethylsulfamoyl)benzoate
CID 7828090
(7-methoxy-2-oxochromen-4-yl)methyl 3,4,5-trimethoxybenzoate
CID 3971708
(7-methoxy-2-oxochromen-4-yl)methyl 4-[2-(methanesulfonamido)ethyl]benzoate
CID 27614104
(7-methoxy-2-oxochromen-4-yl)methyl 5-(tert-butylsulfamoyl)-2-methylbenzoate
CID 71904931
(7-methoxy-2-oxochromen-4-yl)methyl 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 33070032
(7-methoxy-2-oxochromen-4-yl)methyl quinoxaline-6-carboxylate
CID 7676822
(7-methoxy-2-oxochromen-4-yl)methyl (3S)-3-phenylbutanoate
CID 7227766
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 2116682
(7-methoxy-2-oxochromen-4-yl)methyl 2-iodobenzoate
CID 3876899
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate
CID 7782409
(7-methoxy-2-oxochromen-4-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 7811334
(7-methoxy-2-oxochromen-4-yl)methyl 2-phenoxybenzoate
CID 5205854

Frequently Asked Questions

What is the IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 3-(benzylsulfamoyl)benzoate?
The IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 3-(benzylsulfamoyl)benzoate (CID 3535835) is (7-methoxy-2-oxochromen-4-yl)methyl 3-(benzylsulfamoyl)benzoate.
What is the SMILES notation for (7-methoxy-2-oxochromen-4-yl)methyl 3-(benzylsulfamoyl)benzoate?
The canonical SMILES for (7-methoxy-2-oxochromen-4-yl)methyl 3-(benzylsulfamoyl)benzoate is COc1ccc2c(COC(=O)c3cccc(S(=O)(=O)NCc4ccccc4)c3)cc(=O)oc2c1.
What is the InChIKey of (7-methoxy-2-oxochromen-4-yl)methyl 3-(benzylsulfamoyl)benzoate?
The InChIKey is LLUVTWXQYBIJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO7S/c1-31-20-10-11-22-19(13-24(27)33-23(22)14-20)16-32-25(28)18-8-5-9-21(12-18)34(29,30)26-15-17-6-3-2-4-7-17/h2-14,26H,15-16H2,1H3.
What are the key properties of (7-methoxy-2-oxochromen-4-yl)methyl 3-(benzylsulfamoyl)benzoate?
(7-methoxy-2-oxochromen-4-yl)methyl 3-(benzylsulfamoyl)benzoate has a molecular weight of 479.51 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-2-oxochromen-4-yl)methyl 3-(benzylsulfamoyl)benzoate is sourced from PubChem (CID 3535835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).