(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-(dimethylsulfamoyl)benzoate

C20H19NO7S — CID 7960565

IUPAC(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-(dimethylsulfamoyl)benzoate
SMILESCc1c(O)ccc2c(COC(=O)c3cccc(S(=O)(=O)N(C)C)c3)cc(=O)oc12
InChIInChI=1S/C20H19NO7S/c1-12-17(22)8-7-16-14(10-18(23)28-19(12)16)11-27-20(24)13-5-4-6-15(9-13)29(25,26)21(2)3/h4-10,22H,11H2,1-3H3
InChIKeyPEGCDXSAJXCWBH-UHFFFAOYSA-N
MW417.44 g/mol
LogP2.41
Rot. Bonds5

About (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-(dimethylsulfamoyl)benzoate

(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-(dimethylsulfamoyl)benzoate (PubChem CID 7960565) has the molecular formula C20H19NO7S and a molecular weight of 417.44 g/mol. Its IUPAC name is (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-(dimethylsulfamoyl)benzoate
PubChem CID7960565
Molecular FormulaC20H19NO7S
Molecular Weight417.44 g/mol
Exact Mass417.09
IUPAC Name(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-(dimethylsulfamoyl)benzoate
SMILESCc1c(O)ccc2c(COC(=O)c3cccc(S(=O)(=O)N(C)C)c3)cc(=O)oc12
InChIInChI=1S/C20H19NO7S/c1-12-17(22)8-7-16-14(10-18(23)28-19(12)16)11-27-20(24)13-5-4-6-15(9-13)29(25,26)21(2)3/h4-10,22H,11H2,1-3H3
InChIKeyPEGCDXSAJXCWBH-UHFFFAOYSA-N
XLogP2.41
TPSA114.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 52.41
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-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-methylbenzoate
CID 8708493
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-bromobenzoate
CID 7959085
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-fluoro-4-methoxybenzoate
CID 8702844
(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 4-methyl-3-sulfamoylbenzoate
CID 25434663
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methylsulfonylbenzoate
CID 7744728
(5-methyl-1,2-oxazol-3-yl)methyl 3-(dimethylsulfamoyl)benzoate
CID 8865947
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 2-oxo-1H-quinoline-4-carboxylate
CID 8789210
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2S)-2-phenylbutanoate
CID 8753834
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 7960824
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 8724539

Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-(dimethylsulfamoyl)benzoate?
The IUPAC name of (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-(dimethylsulfamoyl)benzoate (CID 7960565) is (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-(dimethylsulfamoyl)benzoate?
The canonical SMILES for (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-(dimethylsulfamoyl)benzoate is Cc1c(O)ccc2c(COC(=O)c3cccc(S(=O)(=O)N(C)C)c3)cc(=O)oc12.
What is the InChIKey of (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-(dimethylsulfamoyl)benzoate?
The InChIKey is PEGCDXSAJXCWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO7S/c1-12-17(22)8-7-16-14(10-18(23)28-19(12)16)11-27-20(24)13-5-4-6-15(9-13)29(25,26)21(2)3/h4-10,22H,11H2,1-3H3.
What are the key properties of (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-(dimethylsulfamoyl)benzoate?
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-(dimethylsulfamoyl)benzoate has a molecular weight of 417.44 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 7960565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).