(7-acetamido-2-oxochromen-4-yl)methyl 3-(4-fluorophenyl)sulfonylpropanoate

C21H18FNO7S — CID 42899700

IUPAC(7-acetamido-2-oxochromen-4-yl)methyl 3-(4-fluorophenyl)sulfonylpropanoate
SMILESCC(=O)Nc1ccc2c(COC(=O)CCS(=O)(=O)c3ccc(F)cc3)cc(=O)oc2c1
InChIInChI=1S/C21H18FNO7S/c1-13(24)23-16-4-7-18-14(10-21(26)30-19(18)11-16)12-29-20(25)8-9-31(27,28)17-5-2-15(22)3-6-17/h2-7,10-11H,8-9,12H2,1H3,(H,23,24)
InChIKeyOVWUWXNHWMRYEF-UHFFFAOYSA-N
MW447.44 g/mol
LogP2.80
Rot. Bonds7

About (7-acetamido-2-oxochromen-4-yl)methyl 3-(4-fluorophenyl)sulfonylpropanoate

(7-acetamido-2-oxochromen-4-yl)methyl 3-(4-fluorophenyl)sulfonylpropanoate (PubChem CID 42899700) has the molecular formula C21H18FNO7S and a molecular weight of 447.44 g/mol. Its IUPAC name is (7-acetamido-2-oxochromen-4-yl)methyl 3-(4-fluorophenyl)sulfonylpropanoate.

Molecular Properties

Compound Name(7-acetamido-2-oxochromen-4-yl)methyl 3-(4-fluorophenyl)sulfonylpropanoate
PubChem CID42899700
Molecular FormulaC21H18FNO7S
Molecular Weight447.44 g/mol
Exact Mass447.08
IUPAC Name(7-acetamido-2-oxochromen-4-yl)methyl 3-(4-fluorophenyl)sulfonylpropanoate
SMILESCC(=O)Nc1ccc2c(COC(=O)CCS(=O)(=O)c3ccc(F)cc3)cc(=O)oc2c1
InChIInChI=1S/C21H18FNO7S/c1-13(24)23-16-4-7-18-14(10-21(26)30-19(18)11-16)12-29-20(25)8-9-31(27,28)17-5-2-15(22)3-6-17/h2-7,10-11H,8-9,12H2,1H3,(H,23,24)
InChIKeyOVWUWXNHWMRYEF-UHFFFAOYSA-N
XLogP2.80
TPSA119.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (7-acetamido-2-oxochromen-4-yl)methyl 3-(4-fluorophenyl)sulfonylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7-acetamido-2-oxochromen-4-yl)methyl 3-(4-fluorophenyl)sulfonylpropanoate?
The IUPAC name of (7-acetamido-2-oxochromen-4-yl)methyl 3-(4-fluorophenyl)sulfonylpropanoate (CID 42899700) is (7-acetamido-2-oxochromen-4-yl)methyl 3-(4-fluorophenyl)sulfonylpropanoate.
What is the SMILES notation for (7-acetamido-2-oxochromen-4-yl)methyl 3-(4-fluorophenyl)sulfonylpropanoate?
The canonical SMILES for (7-acetamido-2-oxochromen-4-yl)methyl 3-(4-fluorophenyl)sulfonylpropanoate is CC(=O)Nc1ccc2c(COC(=O)CCS(=O)(=O)c3ccc(F)cc3)cc(=O)oc2c1.
What is the InChIKey of (7-acetamido-2-oxochromen-4-yl)methyl 3-(4-fluorophenyl)sulfonylpropanoate?
The InChIKey is OVWUWXNHWMRYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO7S/c1-13(24)23-16-4-7-18-14(10-21(26)30-19(18)11-16)12-29-20(25)8-9-31(27,28)17-5-2-15(22)3-6-17/h2-7,10-11H,8-9,12H2,1H3,(H,23,24).
What are the key properties of (7-acetamido-2-oxochromen-4-yl)methyl 3-(4-fluorophenyl)sulfonylpropanoate?
(7-acetamido-2-oxochromen-4-yl)methyl 3-(4-fluorophenyl)sulfonylpropanoate has a molecular weight of 447.44 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-acetamido-2-oxochromen-4-yl)methyl 3-(4-fluorophenyl)sulfonylpropanoate is sourced from PubChem (CID 42899700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).