(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-(methanesulfonamido)benzoate

C20H19NO7S — CID 6217912

IUPAC(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-(methanesulfonamido)benzoate
SMILESCCc1cc2c(COC(=O)c3cccc(NS(C)(=O)=O)c3)cc(=O)oc2cc1O
InChIInChI=1S/C20H19NO7S/c1-3-12-8-16-14(9-19(23)28-18(16)10-17(12)22)11-27-20(24)13-5-4-6-15(7-13)21-29(2,25)26/h4-10,21-22H,3,11H2,1-2H3
InChIKeyMJOXSKOLCWLMJU-UHFFFAOYSA-N
MW417.44 g/mol
LogP2.79
Rot. Bonds6

About (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-(methanesulfonamido)benzoate

(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-(methanesulfonamido)benzoate (PubChem CID 6217912) has the molecular formula C20H19NO7S and a molecular weight of 417.44 g/mol. Its IUPAC name is (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-(methanesulfonamido)benzoate.

Molecular Properties

Compound Name(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-(methanesulfonamido)benzoate
PubChem CID6217912
Molecular FormulaC20H19NO7S
Molecular Weight417.44 g/mol
Exact Mass417.09
IUPAC Name(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-(methanesulfonamido)benzoate
SMILESCCc1cc2c(COC(=O)c3cccc(NS(C)(=O)=O)c3)cc(=O)oc2cc1O
InChIInChI=1S/C20H19NO7S/c1-3-12-8-16-14(9-19(23)28-18(16)10-17(12)22)11-27-20(24)13-5-4-6-15(7-13)21-29(2,25)26/h4-10,21-22H,3,11H2,1-2H3
InChIKeyMJOXSKOLCWLMJU-UHFFFAOYSA-N
XLogP2.79
TPSA122.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-(methanesulfonamido)benzoate?
The IUPAC name of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-(methanesulfonamido)benzoate (CID 6217912) is (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-(methanesulfonamido)benzoate.
What is the SMILES notation for (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-(methanesulfonamido)benzoate?
The canonical SMILES for (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-(methanesulfonamido)benzoate is CCc1cc2c(COC(=O)c3cccc(NS(C)(=O)=O)c3)cc(=O)oc2cc1O.
What is the InChIKey of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-(methanesulfonamido)benzoate?
The InChIKey is MJOXSKOLCWLMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO7S/c1-3-12-8-16-14(9-19(23)28-18(16)10-17(12)22)11-27-20(24)13-5-4-6-15(7-13)21-29(2,25)26/h4-10,21-22H,3,11H2,1-2H3.
What are the key properties of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-(methanesulfonamido)benzoate?
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-(methanesulfonamido)benzoate has a molecular weight of 417.44 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-(methanesulfonamido)benzoate is sourced from PubChem (CID 6217912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).