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

C20H19NO6S — CID 7740586

IUPAC(7-ethyl-2-oxochromen-4-yl)methyl 2-(methanesulfonamido)benzoate
SMILESCCc1ccc2c(COC(=O)c3ccccc3NS(C)(=O)=O)cc(=O)oc2c1
InChIInChI=1S/C20H19NO6S/c1-3-13-8-9-15-14(11-19(22)27-18(15)10-13)12-26-20(23)16-6-4-5-7-17(16)21-28(2,24)25/h4-11,21H,3,12H2,1-2H3
InChIKeyXPAUCTCLZKVHNE-UHFFFAOYSA-N
MW401.44 g/mol
LogP3.08
Rot. Bonds6

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

(7-ethyl-2-oxochromen-4-yl)methyl 2-(methanesulfonamido)benzoate (PubChem CID 7740586) has the molecular formula C20H19NO6S and a molecular weight of 401.44 g/mol. Its IUPAC name is (7-ethyl-2-oxochromen-4-yl)methyl 2-(methanesulfonamido)benzoate.

Molecular Properties

Compound Name(7-ethyl-2-oxochromen-4-yl)methyl 2-(methanesulfonamido)benzoate
PubChem CID7740586
Molecular FormulaC20H19NO6S
Molecular Weight401.44 g/mol
Exact Mass401.09
IUPAC Name(7-ethyl-2-oxochromen-4-yl)methyl 2-(methanesulfonamido)benzoate
SMILESCCc1ccc2c(COC(=O)c3ccccc3NS(C)(=O)=O)cc(=O)oc2c1
InChIInChI=1S/C20H19NO6S/c1-3-13-8-9-15-14(11-19(22)27-18(15)10-13)12-26-20(23)16-6-4-5-7-17(16)21-28(2,24)25/h4-11,21H,3,12H2,1-2H3
InChIKeyXPAUCTCLZKVHNE-UHFFFAOYSA-N
XLogP3.08
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(7-ethyl-2-oxochromen-4-yl)methyl 2-(propan-2-ylcarbamoylamino)benzoate
CID 27146435
(7-ethyl-2-oxochromen-4-yl)methyl 2-[(S)-methylsulfinyl]benzoate
CID 11926980
(7-ethyl-2-oxochromen-4-yl)methyl 2-oxo-1H-pyridine-3-carboxylate
CID 4789903
(7-ethyl-2-oxochromen-4-yl)methyl 2,5-dimethylthiophene-3-carboxylate
CID 8878180
(7-ethyl-2-oxochromen-4-yl)methyl 2,4,5-trimethoxybenzoate
CID 8753682
(7-ethyl-2-oxochromen-4-yl)methyl 5-bromofuran-2-carboxylate
CID 8014134
(7-ethyl-2-oxochromen-4-yl)methyl (2R)-2-phenoxypropanoate
CID 8791114
(7-ethyl-2-oxochromen-4-yl)methyl 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate
CID 41279510
7-ethyl-4-(methoxymethyl)chromen-2-one
CID 88901844
(7-ethyl-2-oxochromen-4-yl)methyl pyridine-3-carboxylate
CID 9413628
(4-methoxycarbonylphenyl)methyl 2-(methanesulfonamido)benzoate
CID 27910928
(7-ethyl-2-oxochromen-4-yl)methyl 2-(3,5-dimethylphenoxy)acetate
CID 8911848

Frequently Asked Questions

What is the IUPAC name of (7-ethyl-2-oxochromen-4-yl)methyl 2-(methanesulfonamido)benzoate?
The IUPAC name of (7-ethyl-2-oxochromen-4-yl)methyl 2-(methanesulfonamido)benzoate (CID 7740586) is (7-ethyl-2-oxochromen-4-yl)methyl 2-(methanesulfonamido)benzoate.
What is the SMILES notation for (7-ethyl-2-oxochromen-4-yl)methyl 2-(methanesulfonamido)benzoate?
The canonical SMILES for (7-ethyl-2-oxochromen-4-yl)methyl 2-(methanesulfonamido)benzoate is CCc1ccc2c(COC(=O)c3ccccc3NS(C)(=O)=O)cc(=O)oc2c1.
What is the InChIKey of (7-ethyl-2-oxochromen-4-yl)methyl 2-(methanesulfonamido)benzoate?
The InChIKey is XPAUCTCLZKVHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO6S/c1-3-13-8-9-15-14(11-19(22)27-18(15)10-13)12-26-20(23)16-6-4-5-7-17(16)21-28(2,24)25/h4-11,21H,3,12H2,1-2H3.
What are the key properties of (7-ethyl-2-oxochromen-4-yl)methyl 2-(methanesulfonamido)benzoate?
(7-ethyl-2-oxochromen-4-yl)methyl 2-(methanesulfonamido)benzoate has a molecular weight of 401.44 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-ethyl-2-oxochromen-4-yl)methyl 2-(methanesulfonamido)benzoate is sourced from PubChem (CID 7740586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).