(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate

C24H21NO7S — CID 3890109

IUPAC(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate
SMILESCc1ccc2c(COC(=O)c3ccc(S(=O)(=O)NCc4ccco4)cc3)cc(=O)oc2c1C
InChIInChI=1S/C24H21NO7S/c1-15-5-10-21-18(12-22(26)32-23(21)16(15)2)14-31-24(27)17-6-8-20(9-7-17)33(28,29)25-13-19-4-3-11-30-19/h3-12,25H,13-14H2,1-2H3
InChIKeyLCDZPEMGUAOBOP-UHFFFAOYSA-N
MW467.50 g/mol
LogP3.84
Rot. Bonds7

About (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate

(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate (PubChem CID 3890109) has the molecular formula C24H21NO7S and a molecular weight of 467.50 g/mol. Its IUPAC name is (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate.

Molecular Properties

Compound Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate
PubChem CID3890109
Molecular FormulaC24H21NO7S
Molecular Weight467.50 g/mol
Exact Mass467.10
IUPAC Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate
SMILESCc1ccc2c(COC(=O)c3ccc(S(=O)(=O)NCc4ccco4)cc3)cc(=O)oc2c1C
InChIInChI=1S/C24H21NO7S/c1-15-5-10-21-18(12-22(26)32-23(21)16(15)2)14-31-24(27)17-6-8-20(9-7-17)33(28,29)25-13-19-4-3-11-30-19/h3-12,25H,13-14H2,1-2H3
InChIKeyLCDZPEMGUAOBOP-UHFFFAOYSA-N
XLogP3.84
TPSA115.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 53.84
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

(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methylsulfonylbenzoate
CID 7744728
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate
CID 2464201
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methyl-3-sulfamoylbenzoate
CID 25434663
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-cyanobenzoate
CID 4017961
[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 2550208
benzyl 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 7765854
2-oxopropyl 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 3292841
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(diethylamino)benzoate
CID 3880003
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(trifluoromethyl)benzoate
CID 4653160
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 4519876
(7,8-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-(benzenesulfonamido)propanoate
CID 55928648
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 2115625

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate?
The IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate (CID 3890109) is (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate.
What is the SMILES notation for (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate?
The canonical SMILES for (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate is Cc1ccc2c(COC(=O)c3ccc(S(=O)(=O)NCc4ccco4)cc3)cc(=O)oc2c1C.
What is the InChIKey of (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate?
The InChIKey is LCDZPEMGUAOBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO7S/c1-15-5-10-21-18(12-22(26)32-23(21)16(15)2)14-31-24(27)17-6-8-20(9-7-17)33(28,29)25-13-19-4-3-11-30-19/h3-12,25H,13-14H2,1-2H3.
What are the key properties of (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate?
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate has a molecular weight of 467.50 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate is sourced from PubChem (CID 3890109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).