4-fluoro-N-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]benzamide

C17H16FN3O5S — CID 24969060

IUPAC4-fluoro-N-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]benzamide
SMILESO=C1CN(c2ccc(CCNC(=O)c3ccc(F)cc3)cc2O)S(=O)(=O)N1
InChIInChI=1S/C17H16FN3O5S/c18-13-4-2-12(3-5-13)17(24)19-8-7-11-1-6-14(15(22)9-11)21-10-16(23)20-27(21,25)26/h1-6,9,22H,7-8,10H2,(H,19,24)(H,20,23)
InChIKeySGVPKSMIIZVGMP-UHFFFAOYSA-N
MW393.40 g/mol
LogP0.68
Rot. Bonds5

About 4-fluoro-N-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]benzamide

4-fluoro-N-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]benzamide (PubChem CID 24969060) has the molecular formula C17H16FN3O5S and a molecular weight of 393.40 g/mol. Its IUPAC name is 4-fluoro-N-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]benzamide
PubChem CID24969060
Molecular FormulaC17H16FN3O5S
Molecular Weight393.40 g/mol
Exact Mass393.08
IUPAC Name4-fluoro-N-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]benzamide
SMILESO=C1CN(c2ccc(CCNC(=O)c3ccc(F)cc3)cc2O)S(=O)(=O)N1
InChIInChI=1S/C17H16FN3O5S/c18-13-4-2-12(3-5-13)17(24)19-8-7-11-1-6-14(15(22)9-11)21-10-16(23)20-27(21,25)26/h1-6,9,22H,7-8,10H2,(H,19,24)(H,20,23)
InChIKeySGVPKSMIIZVGMP-UHFFFAOYSA-N
XLogP0.68
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]benzamide?
The IUPAC name of 4-fluoro-N-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]benzamide (CID 24969060) is 4-fluoro-N-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]benzamide?
The canonical SMILES for 4-fluoro-N-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]benzamide is O=C1CN(c2ccc(CCNC(=O)c3ccc(F)cc3)cc2O)S(=O)(=O)N1.
What is the InChIKey of 4-fluoro-N-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]benzamide?
The InChIKey is SGVPKSMIIZVGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O5S/c18-13-4-2-12(3-5-13)17(24)19-8-7-11-1-6-14(15(22)9-11)21-10-16(23)20-27(21,25)26/h1-6,9,22H,7-8,10H2,(H,19,24)(H,20,23).
What are the key properties of 4-fluoro-N-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]benzamide?
4-fluoro-N-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]benzamide has a molecular weight of 393.40 g/mol, XLogP of 0.68, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]benzamide is sourced from PubChem (CID 24969060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).