N-[(E)-(2-ethylsulfanyl-5-fluoro-6-oxo-1H-pyrimidin-4-yl)methylideneamino]benzenesulfonamide

C13H13FN4O3S2 — CID 135459394

IUPACN-[(E)-(2-ethylsulfanyl-5-fluoro-6-oxo-1H-pyrimidin-4-yl)methylideneamino]benzenesulfonamide
SMILESCCSc1nc(/C=N/NS(=O)(=O)c2ccccc2)c(F)c(=O)[nH]1
InChIInChI=1S/C13H13FN4O3S2/c1-2-22-13-16-10(11(14)12(19)17-13)8-15-18-23(20,21)9-6-4-3-5-7-9/h3-8,18H,2H2,1H3,(H,16,17,19)/b15-8+
InChIKeyAHFRKHAWIKXXEF-OVCLIPMQSA-N
MW356.40 g/mol
LogP1.33
Rot. Bonds6

About N-[(E)-(2-ethylsulfanyl-5-fluoro-6-oxo-1H-pyrimidin-4-yl)methylideneamino]benzenesulfonamide

N-[(E)-(2-ethylsulfanyl-5-fluoro-6-oxo-1H-pyrimidin-4-yl)methylideneamino]benzenesulfonamide (PubChem CID 135459394) has the molecular formula C13H13FN4O3S2 and a molecular weight of 356.40 g/mol. Its IUPAC name is N-[(E)-(2-ethylsulfanyl-5-fluoro-6-oxo-1H-pyrimidin-4-yl)methylideneamino]benzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(2-ethylsulfanyl-5-fluoro-6-oxo-1H-pyrimidin-4-yl)methylideneamino]benzenesulfonamide
PubChem CID135459394
Molecular FormulaC13H13FN4O3S2
Molecular Weight356.40 g/mol
Exact Mass356.04
IUPAC NameN-[(E)-(2-ethylsulfanyl-5-fluoro-6-oxo-1H-pyrimidin-4-yl)methylideneamino]benzenesulfonamide
SMILESCCSc1nc(/C=N/NS(=O)(=O)c2ccccc2)c(F)c(=O)[nH]1
InChIInChI=1S/C13H13FN4O3S2/c1-2-22-13-16-10(11(14)12(19)17-13)8-15-18-23(20,21)9-6-4-3-5-7-9/h3-8,18H,2H2,1H3,(H,16,17,19)/b15-8+
InChIKeyAHFRKHAWIKXXEF-OVCLIPMQSA-N
XLogP1.33
TPSA104.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 51.33
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 N-[(E)-(2-ethylsulfanyl-5-fluoro-6-oxo-1H-pyrimidin-4-yl)methylideneamino]benzenesulfonamide?
The IUPAC name of N-[(E)-(2-ethylsulfanyl-5-fluoro-6-oxo-1H-pyrimidin-4-yl)methylideneamino]benzenesulfonamide (CID 135459394) is N-[(E)-(2-ethylsulfanyl-5-fluoro-6-oxo-1H-pyrimidin-4-yl)methylideneamino]benzenesulfonamide.
What is the SMILES notation for N-[(E)-(2-ethylsulfanyl-5-fluoro-6-oxo-1H-pyrimidin-4-yl)methylideneamino]benzenesulfonamide?
The canonical SMILES for N-[(E)-(2-ethylsulfanyl-5-fluoro-6-oxo-1H-pyrimidin-4-yl)methylideneamino]benzenesulfonamide is CCSc1nc(/C=N/NS(=O)(=O)c2ccccc2)c(F)c(=O)[nH]1.
What is the InChIKey of N-[(E)-(2-ethylsulfanyl-5-fluoro-6-oxo-1H-pyrimidin-4-yl)methylideneamino]benzenesulfonamide?
The InChIKey is AHFRKHAWIKXXEF-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H13FN4O3S2/c1-2-22-13-16-10(11(14)12(19)17-13)8-15-18-23(20,21)9-6-4-3-5-7-9/h3-8,18H,2H2,1H3,(H,16,17,19)/b15-8+.
What are the key properties of N-[(E)-(2-ethylsulfanyl-5-fluoro-6-oxo-1H-pyrimidin-4-yl)methylideneamino]benzenesulfonamide?
N-[(E)-(2-ethylsulfanyl-5-fluoro-6-oxo-1H-pyrimidin-4-yl)methylideneamino]benzenesulfonamide has a molecular weight of 356.40 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-ethylsulfanyl-5-fluoro-6-oxo-1H-pyrimidin-4-yl)methylideneamino]benzenesulfonamide is sourced from PubChem (CID 135459394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).