4-fluoro-N-[(5-formylpyrimidin-2-yl)methyl]-N-methylbenzenesulfonamide

C13H12FN3O3S — CID 53214717

IUPAC4-fluoro-N-[(5-formylpyrimidin-2-yl)methyl]-N-methylbenzenesulfonamide
SMILESCN(Cc1ncc(C=O)cn1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C13H12FN3O3S/c1-17(8-13-15-6-10(9-18)7-16-13)21(19,20)12-4-2-11(14)3-5-12/h2-7,9H,8H2,1H3
InChIKeyMVZINEGKHDAMPB-UHFFFAOYSA-N
MW309.32 g/mol
LogP1.25
Rot. Bonds5

About 4-fluoro-N-[(5-formylpyrimidin-2-yl)methyl]-N-methylbenzenesulfonamide

4-fluoro-N-[(5-formylpyrimidin-2-yl)methyl]-N-methylbenzenesulfonamide (PubChem CID 53214717) has the molecular formula C13H12FN3O3S and a molecular weight of 309.32 g/mol. Its IUPAC name is 4-fluoro-N-[(5-formylpyrimidin-2-yl)methyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[(5-formylpyrimidin-2-yl)methyl]-N-methylbenzenesulfonamide
PubChem CID53214717
Molecular FormulaC13H12FN3O3S
Molecular Weight309.32 g/mol
Exact Mass309.06
IUPAC Name4-fluoro-N-[(5-formylpyrimidin-2-yl)methyl]-N-methylbenzenesulfonamide
SMILESCN(Cc1ncc(C=O)cn1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C13H12FN3O3S/c1-17(8-13-15-6-10(9-18)7-16-13)21(19,20)12-4-2-11(14)3-5-12/h2-7,9H,8H2,1H3
InChIKeyMVZINEGKHDAMPB-UHFFFAOYSA-N
XLogP1.25
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(5-formylpyrimidin-2-yl)methyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-fluoro-N-[(5-formylpyrimidin-2-yl)methyl]-N-methylbenzenesulfonamide (CID 53214717) is 4-fluoro-N-[(5-formylpyrimidin-2-yl)methyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[(5-formylpyrimidin-2-yl)methyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[(5-formylpyrimidin-2-yl)methyl]-N-methylbenzenesulfonamide is CN(Cc1ncc(C=O)cn1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[(5-formylpyrimidin-2-yl)methyl]-N-methylbenzenesulfonamide?
The InChIKey is MVZINEGKHDAMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O3S/c1-17(8-13-15-6-10(9-18)7-16-13)21(19,20)12-4-2-11(14)3-5-12/h2-7,9H,8H2,1H3.
What are the key properties of 4-fluoro-N-[(5-formylpyrimidin-2-yl)methyl]-N-methylbenzenesulfonamide?
4-fluoro-N-[(5-formylpyrimidin-2-yl)methyl]-N-methylbenzenesulfonamide has a molecular weight of 309.32 g/mol, XLogP of 1.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(5-formylpyrimidin-2-yl)methyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 53214717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).