[2-fluoro-1-[(4-methoxy-6-methylpyrimidin-2-yl)-(2-sulfamoylbenzoyl)amino]ethyl] acetate

C17H19FN4O6S — CID 67641937

IUPAC[2-fluoro-1-[(4-methoxy-6-methylpyrimidin-2-yl)-(2-sulfamoylbenzoyl)amino]ethyl] acetate
SMILESCOc1cc(C)nc(N(C(=O)c2ccccc2S(N)(=O)=O)C(CF)OC(C)=O)n1
InChIInChI=1S/C17H19FN4O6S/c1-10-8-14(27-3)21-17(20-10)22(15(9-18)28-11(2)23)16(24)12-6-4-5-7-13(12)29(19,25)26/h4-8,15H,9H2,1-3H3,(H2,19,25,26)
InChIKeyJRFSERRFWBMMNC-UHFFFAOYSA-N
MW426.43 g/mol
LogP0.95
Rot. Bonds7

About [2-fluoro-1-[(4-methoxy-6-methylpyrimidin-2-yl)-(2-sulfamoylbenzoyl)amino]ethyl] acetate

[2-fluoro-1-[(4-methoxy-6-methylpyrimidin-2-yl)-(2-sulfamoylbenzoyl)amino]ethyl] acetate (PubChem CID 67641937) has the molecular formula C17H19FN4O6S and a molecular weight of 426.43 g/mol. Its IUPAC name is [2-fluoro-1-[(4-methoxy-6-methylpyrimidin-2-yl)-(2-sulfamoylbenzoyl)amino]ethyl] acetate.

Molecular Properties

Compound Name[2-fluoro-1-[(4-methoxy-6-methylpyrimidin-2-yl)-(2-sulfamoylbenzoyl)amino]ethyl] acetate
PubChem CID67641937
Molecular FormulaC17H19FN4O6S
Molecular Weight426.43 g/mol
Exact Mass426.10
IUPAC Name[2-fluoro-1-[(4-methoxy-6-methylpyrimidin-2-yl)-(2-sulfamoylbenzoyl)amino]ethyl] acetate
SMILESCOc1cc(C)nc(N(C(=O)c2ccccc2S(N)(=O)=O)C(CF)OC(C)=O)n1
InChIInChI=1S/C17H19FN4O6S/c1-10-8-14(27-3)21-17(20-10)22(15(9-18)28-11(2)23)16(24)12-6-4-5-7-13(12)29(19,25)26/h4-8,15H,9H2,1-3H3,(H2,19,25,26)
InChIKeyJRFSERRFWBMMNC-UHFFFAOYSA-N
XLogP0.95
TPSA141.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [2-fluoro-1-[(4-methoxy-6-methylpyrimidin-2-yl)-(2-sulfamoylbenzoyl)amino]ethyl] acetate 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 [2-fluoro-1-[(4-methoxy-6-methylpyrimidin-2-yl)-(2-sulfamoylbenzoyl)amino]ethyl] acetate?
The IUPAC name of [2-fluoro-1-[(4-methoxy-6-methylpyrimidin-2-yl)-(2-sulfamoylbenzoyl)amino]ethyl] acetate (CID 67641937) is [2-fluoro-1-[(4-methoxy-6-methylpyrimidin-2-yl)-(2-sulfamoylbenzoyl)amino]ethyl] acetate.
What is the SMILES notation for [2-fluoro-1-[(4-methoxy-6-methylpyrimidin-2-yl)-(2-sulfamoylbenzoyl)amino]ethyl] acetate?
The canonical SMILES for [2-fluoro-1-[(4-methoxy-6-methylpyrimidin-2-yl)-(2-sulfamoylbenzoyl)amino]ethyl] acetate is COc1cc(C)nc(N(C(=O)c2ccccc2S(N)(=O)=O)C(CF)OC(C)=O)n1.
What is the InChIKey of [2-fluoro-1-[(4-methoxy-6-methylpyrimidin-2-yl)-(2-sulfamoylbenzoyl)amino]ethyl] acetate?
The InChIKey is JRFSERRFWBMMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O6S/c1-10-8-14(27-3)21-17(20-10)22(15(9-18)28-11(2)23)16(24)12-6-4-5-7-13(12)29(19,25)26/h4-8,15H,9H2,1-3H3,(H2,19,25,26).
What are the key properties of [2-fluoro-1-[(4-methoxy-6-methylpyrimidin-2-yl)-(2-sulfamoylbenzoyl)amino]ethyl] acetate?
[2-fluoro-1-[(4-methoxy-6-methylpyrimidin-2-yl)-(2-sulfamoylbenzoyl)amino]ethyl] acetate has a molecular weight of 426.43 g/mol, XLogP of 0.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-1-[(4-methoxy-6-methylpyrimidin-2-yl)-(2-sulfamoylbenzoyl)amino]ethyl] acetate is sourced from PubChem (CID 67641937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).