(2-oxochromen-7-yl) 5-(dimethylsulfamoyl)-2-methylbenzoate

C19H17NO6S — CID 8921200

IUPAC(2-oxochromen-7-yl) 5-(dimethylsulfamoyl)-2-methylbenzoate
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1C(=O)Oc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C19H17NO6S/c1-12-4-8-15(27(23,24)20(2)3)11-16(12)19(22)25-14-7-5-13-6-9-18(21)26-17(13)10-14/h4-11H,1-3H3
InChIKeyFEMFWZDZQLACDP-UHFFFAOYSA-N
MW387.41 g/mol
LogP2.57
Rot. Bonds4

About (2-oxochromen-7-yl) 5-(dimethylsulfamoyl)-2-methylbenzoate

(2-oxochromen-7-yl) 5-(dimethylsulfamoyl)-2-methylbenzoate (PubChem CID 8921200) has the molecular formula C19H17NO6S and a molecular weight of 387.41 g/mol. Its IUPAC name is (2-oxochromen-7-yl) 5-(dimethylsulfamoyl)-2-methylbenzoate.

Molecular Properties

Compound Name(2-oxochromen-7-yl) 5-(dimethylsulfamoyl)-2-methylbenzoate
PubChem CID8921200
Molecular FormulaC19H17NO6S
Molecular Weight387.41 g/mol
Exact Mass387.08
IUPAC Name(2-oxochromen-7-yl) 5-(dimethylsulfamoyl)-2-methylbenzoate
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1C(=O)Oc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C19H17NO6S/c1-12-4-8-15(27(23,24)20(2)3)11-16(12)19(22)25-14-7-5-13-6-9-18(21)26-17(13)10-14/h4-11H,1-3H3
InChIKeyFEMFWZDZQLACDP-UHFFFAOYSA-N
XLogP2.57
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-oxochromen-7-yl) 5-(dimethylsulfamoyl)-2-methylbenzoate?
The IUPAC name of (2-oxochromen-7-yl) 5-(dimethylsulfamoyl)-2-methylbenzoate (CID 8921200) is (2-oxochromen-7-yl) 5-(dimethylsulfamoyl)-2-methylbenzoate.
What is the SMILES notation for (2-oxochromen-7-yl) 5-(dimethylsulfamoyl)-2-methylbenzoate?
The canonical SMILES for (2-oxochromen-7-yl) 5-(dimethylsulfamoyl)-2-methylbenzoate is Cc1ccc(S(=O)(=O)N(C)C)cc1C(=O)Oc1ccc2ccc(=O)oc2c1.
What is the InChIKey of (2-oxochromen-7-yl) 5-(dimethylsulfamoyl)-2-methylbenzoate?
The InChIKey is FEMFWZDZQLACDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO6S/c1-12-4-8-15(27(23,24)20(2)3)11-16(12)19(22)25-14-7-5-13-6-9-18(21)26-17(13)10-14/h4-11H,1-3H3.
What are the key properties of (2-oxochromen-7-yl) 5-(dimethylsulfamoyl)-2-methylbenzoate?
(2-oxochromen-7-yl) 5-(dimethylsulfamoyl)-2-methylbenzoate has a molecular weight of 387.41 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxochromen-7-yl) 5-(dimethylsulfamoyl)-2-methylbenzoate is sourced from PubChem (CID 8921200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).