4-fluoro-N-[(Z)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzenesulfonamide

C14H13FN2O5S — CID 135958014

IUPAC4-fluoro-N-[(Z)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzenesulfonamide
SMILESC/C(=N/NS(=O)(=O)c1ccc(F)cc1)c1c(O)cc(C)oc1=O
InChIInChI=1S/C14H13FN2O5S/c1-8-7-12(18)13(14(19)22-8)9(2)16-17-23(20,21)11-5-3-10(15)4-6-11/h3-7,17-18H,1-2H3/b16-9-
InChIKeyAAHOQYQCQJNPPT-SXGWCWSVSA-N
MW340.33 g/mol
LogP1.50
Rot. Bonds4

About 4-fluoro-N-[(Z)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzenesulfonamide

4-fluoro-N-[(Z)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzenesulfonamide (PubChem CID 135958014) has the molecular formula C14H13FN2O5S and a molecular weight of 340.33 g/mol. Its IUPAC name is 4-fluoro-N-[(Z)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[(Z)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzenesulfonamide
PubChem CID135958014
Molecular FormulaC14H13FN2O5S
Molecular Weight340.33 g/mol
Exact Mass340.05
IUPAC Name4-fluoro-N-[(Z)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzenesulfonamide
SMILESC/C(=N/NS(=O)(=O)c1ccc(F)cc1)c1c(O)cc(C)oc1=O
InChIInChI=1S/C14H13FN2O5S/c1-8-7-12(18)13(14(19)22-8)9(2)16-17-23(20,21)11-5-3-10(15)4-6-11/h3-7,17-18H,1-2H3/b16-9-
InChIKeyAAHOQYQCQJNPPT-SXGWCWSVSA-N
XLogP1.50
TPSA108.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(Z)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[(Z)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzenesulfonamide (CID 135958014) is 4-fluoro-N-[(Z)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[(Z)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[(Z)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzenesulfonamide is C/C(=N/NS(=O)(=O)c1ccc(F)cc1)c1c(O)cc(C)oc1=O.
What is the InChIKey of 4-fluoro-N-[(Z)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzenesulfonamide?
The InChIKey is AAHOQYQCQJNPPT-SXGWCWSVSA-N. The full InChI is InChI=1S/C14H13FN2O5S/c1-8-7-12(18)13(14(19)22-8)9(2)16-17-23(20,21)11-5-3-10(15)4-6-11/h3-7,17-18H,1-2H3/b16-9-.
What are the key properties of 4-fluoro-N-[(Z)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzenesulfonamide?
4-fluoro-N-[(Z)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzenesulfonamide has a molecular weight of 340.33 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(Z)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzenesulfonamide is sourced from PubChem (CID 135958014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).