4-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-N-methylbutanamide

C17H18FN3O6S — CID 153379955

IUPAC4-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-N-methylbutanamide
SMILESCNC(=O)CCCOc1ccc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2c1
InChIInChI=1S/C17H18FN3O6S/c1-19-14(23)3-2-6-27-11-5-4-10-7-13(22)17(16(18)12(10)8-11)21-9-15(24)20-28(21,25)26/h4-5,7-8,22H,2-3,6,9H2,1H3,(H,19,23)(H,20,24)
InChIKeyASGVCQPRSONHHR-UHFFFAOYSA-N
MW411.41 g/mol
LogP0.77
Rot. Bonds6

About 4-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-N-methylbutanamide

4-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-N-methylbutanamide (PubChem CID 153379955) has the molecular formula C17H18FN3O6S and a molecular weight of 411.41 g/mol. Its IUPAC name is 4-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-N-methylbutanamide.

Molecular Properties

Compound Name4-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-N-methylbutanamide
PubChem CID153379955
Molecular FormulaC17H18FN3O6S
Molecular Weight411.41 g/mol
Exact Mass411.09
IUPAC Name4-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-N-methylbutanamide
SMILESCNC(=O)CCCOc1ccc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2c1
InChIInChI=1S/C17H18FN3O6S/c1-19-14(23)3-2-6-27-11-5-4-10-7-13(22)17(16(18)12(10)8-11)21-9-15(24)20-28(21,25)26/h4-5,7-8,22H,2-3,6,9H2,1H3,(H,19,23)(H,20,24)
InChIKeyASGVCQPRSONHHR-UHFFFAOYSA-N
XLogP0.77
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-N-methylbutanamide?
The IUPAC name of 4-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-N-methylbutanamide (CID 153379955) is 4-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-N-methylbutanamide.
What is the SMILES notation for 4-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-N-methylbutanamide?
The canonical SMILES for 4-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-N-methylbutanamide is CNC(=O)CCCOc1ccc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2c1.
What is the InChIKey of 4-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-N-methylbutanamide?
The InChIKey is ASGVCQPRSONHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O6S/c1-19-14(23)3-2-6-27-11-5-4-10-7-13(22)17(16(18)12(10)8-11)21-9-15(24)20-28(21,25)26/h4-5,7-8,22H,2-3,6,9H2,1H3,(H,19,23)(H,20,24).
What are the key properties of 4-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-N-methylbutanamide?
4-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-N-methylbutanamide has a molecular weight of 411.41 g/mol, XLogP of 0.77, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-N-methylbutanamide is sourced from PubChem (CID 153379955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).