(7-methyl-2-oxochromen-4-yl)methyl 4-[(4-methylphenyl)sulfamoyl]benzoate

C25H21NO6S — CID 3662243

IUPAC(7-methyl-2-oxochromen-4-yl)methyl 4-[(4-methylphenyl)sulfamoyl]benzoate
SMILESCc1ccc(NS(=O)(=O)c2ccc(C(=O)OCc3cc(=O)oc4cc(C)ccc34)cc2)cc1
InChIInChI=1S/C25H21NO6S/c1-16-3-8-20(9-4-16)26-33(29,30)21-10-6-18(7-11-21)25(28)31-15-19-14-24(27)32-23-13-17(2)5-12-22(19)23/h3-14,26H,15H2,1-2H3
InChIKeyBNEFICIGEOJHJC-UHFFFAOYSA-N
MW463.51 g/mol
LogP4.57
Rot. Bonds6

About (7-methyl-2-oxochromen-4-yl)methyl 4-[(4-methylphenyl)sulfamoyl]benzoate

(7-methyl-2-oxochromen-4-yl)methyl 4-[(4-methylphenyl)sulfamoyl]benzoate (PubChem CID 3662243) has the molecular formula C25H21NO6S and a molecular weight of 463.51 g/mol. Its IUPAC name is (7-methyl-2-oxochromen-4-yl)methyl 4-[(4-methylphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name(7-methyl-2-oxochromen-4-yl)methyl 4-[(4-methylphenyl)sulfamoyl]benzoate
PubChem CID3662243
Molecular FormulaC25H21NO6S
Molecular Weight463.51 g/mol
Exact Mass463.11
IUPAC Name(7-methyl-2-oxochromen-4-yl)methyl 4-[(4-methylphenyl)sulfamoyl]benzoate
SMILESCc1ccc(NS(=O)(=O)c2ccc(C(=O)OCc3cc(=O)oc4cc(C)ccc34)cc2)cc1
InChIInChI=1S/C25H21NO6S/c1-16-3-8-20(9-4-16)26-33(29,30)21-10-6-18(7-11-21)25(28)31-15-19-14-24(27)32-23-13-17(2)5-12-22(19)23/h3-14,26H,15H2,1-2H3
InChIKeyBNEFICIGEOJHJC-UHFFFAOYSA-N
XLogP4.57
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 54.57
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-methyl-2-oxochromen-4-yl)methyl 4-iodobenzoate
CID 2628144
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-(phenylsulfamoyl)benzoate
CID 3977110
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate
CID 2464201
(7-methyl-2-oxochromen-4-yl)methyl 1-oxidopyridin-1-ium-4-carboxylate
CID 7833913
(7-methyl-2-oxochromen-4-yl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 29376149
(7-methoxy-2-oxochromen-4-yl)methyl 4-(ethylsulfamoyl)benzoate
CID 7828090
(7-methyl-2-oxochromen-4-yl)methyl 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7714918
(7-methyl-2-oxochromen-4-yl)methyl 3-acetamidobenzoate
CID 2582002
(7-methyl-2-oxochromen-4-yl)methyl 3-methyl-4-nitrobenzoate
CID 2630195
2-(7-methyl-2-oxochromen-4-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
CID 41126634
4-iodo-N-[4-(methoxymethyl)-2-oxochromen-7-yl]benzenesulfonamide
CID 3863593
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-(2-cyanoethylsulfamoyl)benzoate
CID 55378936

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 4-[(4-methylphenyl)sulfamoyl]benzoate?
The IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 4-[(4-methylphenyl)sulfamoyl]benzoate (CID 3662243) is (7-methyl-2-oxochromen-4-yl)methyl 4-[(4-methylphenyl)sulfamoyl]benzoate.
What is the SMILES notation for (7-methyl-2-oxochromen-4-yl)methyl 4-[(4-methylphenyl)sulfamoyl]benzoate?
The canonical SMILES for (7-methyl-2-oxochromen-4-yl)methyl 4-[(4-methylphenyl)sulfamoyl]benzoate is Cc1ccc(NS(=O)(=O)c2ccc(C(=O)OCc3cc(=O)oc4cc(C)ccc34)cc2)cc1.
What is the InChIKey of (7-methyl-2-oxochromen-4-yl)methyl 4-[(4-methylphenyl)sulfamoyl]benzoate?
The InChIKey is BNEFICIGEOJHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO6S/c1-16-3-8-20(9-4-16)26-33(29,30)21-10-6-18(7-11-21)25(28)31-15-19-14-24(27)32-23-13-17(2)5-12-22(19)23/h3-14,26H,15H2,1-2H3.
What are the key properties of (7-methyl-2-oxochromen-4-yl)methyl 4-[(4-methylphenyl)sulfamoyl]benzoate?
(7-methyl-2-oxochromen-4-yl)methyl 4-[(4-methylphenyl)sulfamoyl]benzoate has a molecular weight of 463.51 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-2-oxochromen-4-yl)methyl 4-[(4-methylphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 3662243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).