(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-[(4-fluorophenyl)sulfamoyl]benzoate

C25H20FNO6S — CID 4519876

IUPAC(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-[(4-fluorophenyl)sulfamoyl]benzoate
SMILESCc1ccc2c(COC(=O)c3cccc(S(=O)(=O)Nc4ccc(F)cc4)c3)cc(=O)oc2c1C
InChIInChI=1S/C25H20FNO6S/c1-15-6-11-22-18(13-23(28)33-24(22)16(15)2)14-32-25(29)17-4-3-5-21(12-17)34(30,31)27-20-9-7-19(26)8-10-20/h3-13,27H,14H2,1-2H3
InChIKeyINCZUCUIEZGZOG-UHFFFAOYSA-N
MW481.50 g/mol
LogP4.71
Rot. Bonds6

About (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-[(4-fluorophenyl)sulfamoyl]benzoate

(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-[(4-fluorophenyl)sulfamoyl]benzoate (PubChem CID 4519876) has the molecular formula C25H20FNO6S and a molecular weight of 481.50 g/mol. Its IUPAC name is (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-[(4-fluorophenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-[(4-fluorophenyl)sulfamoyl]benzoate
PubChem CID4519876
Molecular FormulaC25H20FNO6S
Molecular Weight481.50 g/mol
Exact Mass481.10
IUPAC Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-[(4-fluorophenyl)sulfamoyl]benzoate
SMILESCc1ccc2c(COC(=O)c3cccc(S(=O)(=O)Nc4ccc(F)cc4)c3)cc(=O)oc2c1C
InChIInChI=1S/C25H20FNO6S/c1-15-6-11-22-18(13-23(28)33-24(22)16(15)2)14-32-25(29)17-4-3-5-21(12-17)34(30,31)27-20-9-7-19(26)8-10-20/h3-13,27H,14H2,1-2H3
InChIKeyINCZUCUIEZGZOG-UHFFFAOYSA-N
XLogP4.71
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 54.71
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

(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate
CID 2464201
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(trifluoromethyl)benzoate
CID 4653160
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methyl-3-sulfamoylbenzoate
CID 25434663
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methylsulfonylbenzoate
CID 7744728
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-(dimethylsulfamoyl)benzoate
CID 7960565
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(3-fluorobenzoyl)amino]acetate
CID 8662659
(5-acetyl-2-methoxyphenyl)methyl 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 35808878
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 3890109
(7-methyl-2-oxochromen-4-yl)methyl 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 3662243
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-cyanobenzoate
CID 4017961
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
CID 30800330
(7,8-dimethyl-2-oxochromen-4-yl)methyl 9,10,10-trioxothioxanthene-3-carboxylate
CID 3299798

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-[(4-fluorophenyl)sulfamoyl]benzoate?
The IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-[(4-fluorophenyl)sulfamoyl]benzoate (CID 4519876) is (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-[(4-fluorophenyl)sulfamoyl]benzoate.
What is the SMILES notation for (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-[(4-fluorophenyl)sulfamoyl]benzoate?
The canonical SMILES for (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-[(4-fluorophenyl)sulfamoyl]benzoate is Cc1ccc2c(COC(=O)c3cccc(S(=O)(=O)Nc4ccc(F)cc4)c3)cc(=O)oc2c1C.
What is the InChIKey of (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-[(4-fluorophenyl)sulfamoyl]benzoate?
The InChIKey is INCZUCUIEZGZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FNO6S/c1-15-6-11-22-18(13-23(28)33-24(22)16(15)2)14-32-25(29)17-4-3-5-21(12-17)34(30,31)27-20-9-7-19(26)8-10-20/h3-13,27H,14H2,1-2H3.
What are the key properties of (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-[(4-fluorophenyl)sulfamoyl]benzoate?
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-[(4-fluorophenyl)sulfamoyl]benzoate has a molecular weight of 481.50 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-[(4-fluorophenyl)sulfamoyl]benzoate is sourced from PubChem (CID 4519876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).