(7-methoxy-2-oxochromen-4-yl)methyl 4-[2-(methanesulfonamido)ethyl]benzoate

C21H21NO7S — CID 27614104

IUPAC(7-methoxy-2-oxochromen-4-yl)methyl 4-[2-(methanesulfonamido)ethyl]benzoate
SMILESCOc1ccc2c(COC(=O)c3ccc(CCNS(C)(=O)=O)cc3)cc(=O)oc2c1
InChIInChI=1S/C21H21NO7S/c1-27-17-7-8-18-16(11-20(23)29-19(18)12-17)13-28-21(24)15-5-3-14(4-6-15)9-10-22-30(2,25)26/h3-8,11-12,22H,9-10,13H2,1-2H3
InChIKeyJMOMAZYCAUFXIL-UHFFFAOYSA-N
MW431.47 g/mol
LogP2.25
Rot. Bonds8

About (7-methoxy-2-oxochromen-4-yl)methyl 4-[2-(methanesulfonamido)ethyl]benzoate

(7-methoxy-2-oxochromen-4-yl)methyl 4-[2-(methanesulfonamido)ethyl]benzoate (PubChem CID 27614104) has the molecular formula C21H21NO7S and a molecular weight of 431.47 g/mol. Its IUPAC name is (7-methoxy-2-oxochromen-4-yl)methyl 4-[2-(methanesulfonamido)ethyl]benzoate.

Molecular Properties

Compound Name(7-methoxy-2-oxochromen-4-yl)methyl 4-[2-(methanesulfonamido)ethyl]benzoate
PubChem CID27614104
Molecular FormulaC21H21NO7S
Molecular Weight431.47 g/mol
Exact Mass431.10
IUPAC Name(7-methoxy-2-oxochromen-4-yl)methyl 4-[2-(methanesulfonamido)ethyl]benzoate
SMILESCOc1ccc2c(COC(=O)c3ccc(CCNS(C)(=O)=O)cc3)cc(=O)oc2c1
InChIInChI=1S/C21H21NO7S/c1-27-17-7-8-18-16(11-20(23)29-19(18)12-17)13-28-21(24)15-5-3-14(4-6-15)9-10-22-30(2,25)26/h3-8,11-12,22H,9-10,13H2,1-2H3
InChIKeyJMOMAZYCAUFXIL-UHFFFAOYSA-N
XLogP2.25
TPSA111.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 52.25
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 quinoxaline-6-carboxylate
CID 7676822
(7-methoxy-2-oxochromen-4-yl)methyl 4-oxo-4-(4-propylphenyl)butanoate
CID 7265351
(7-methoxy-2-oxochromen-4-yl)methyl 3-(benzylsulfamoyl)benzoate
CID 3535835
(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 2,4-dimethylbenzoate
CID 7796060
(7-methoxy-2-oxochromen-4-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 4802061
(7-methoxy-2-oxochromen-4-yl)methyl 5-(tert-butylsulfamoyl)-2-methylbenzoate
CID 71904931
(7-methoxy-2-oxochromen-4-yl)methyl 3-aminopyrazine-2-carboxylate
CID 7469232
2-O-[(7-methoxy-2-oxochromen-4-yl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7557792

Frequently Asked Questions

What is the IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 4-[2-(methanesulfonamido)ethyl]benzoate?
The IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 4-[2-(methanesulfonamido)ethyl]benzoate (CID 27614104) is (7-methoxy-2-oxochromen-4-yl)methyl 4-[2-(methanesulfonamido)ethyl]benzoate.
What is the SMILES notation for (7-methoxy-2-oxochromen-4-yl)methyl 4-[2-(methanesulfonamido)ethyl]benzoate?
The canonical SMILES for (7-methoxy-2-oxochromen-4-yl)methyl 4-[2-(methanesulfonamido)ethyl]benzoate is COc1ccc2c(COC(=O)c3ccc(CCNS(C)(=O)=O)cc3)cc(=O)oc2c1.
What is the InChIKey of (7-methoxy-2-oxochromen-4-yl)methyl 4-[2-(methanesulfonamido)ethyl]benzoate?
The InChIKey is JMOMAZYCAUFXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO7S/c1-27-17-7-8-18-16(11-20(23)29-19(18)12-17)13-28-21(24)15-5-3-14(4-6-15)9-10-22-30(2,25)26/h3-8,11-12,22H,9-10,13H2,1-2H3.
What are the key properties of (7-methoxy-2-oxochromen-4-yl)methyl 4-[2-(methanesulfonamido)ethyl]benzoate?
(7-methoxy-2-oxochromen-4-yl)methyl 4-[2-(methanesulfonamido)ethyl]benzoate has a molecular weight of 431.47 g/mol, XLogP of 2.25, 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 4-[2-(methanesulfonamido)ethyl]benzoate is sourced from PubChem (CID 27614104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).