4-acetyl-3-fluoro-N-[2-(pyrimidin-2-ylamino)ethyl]benzenesulfonamide

C14H15FN4O3S — CID 167923866

IUPAC4-acetyl-3-fluoro-N-[2-(pyrimidin-2-ylamino)ethyl]benzenesulfonamide
SMILESCC(=O)c1ccc(S(=O)(=O)NCCNc2ncccn2)cc1F
InChIInChI=1S/C14H15FN4O3S/c1-10(20)12-4-3-11(9-13(12)15)23(21,22)19-8-7-18-14-16-5-2-6-17-14/h2-6,9,19H,7-8H2,1H3,(H,16,17,18)
InChIKeyGXYHVXKLGIKQSX-UHFFFAOYSA-N
MW338.36 g/mol
LogP1.21
Rot. Bonds7

About 4-acetyl-3-fluoro-N-[2-(pyrimidin-2-ylamino)ethyl]benzenesulfonamide

4-acetyl-3-fluoro-N-[2-(pyrimidin-2-ylamino)ethyl]benzenesulfonamide (PubChem CID 167923866) has the molecular formula C14H15FN4O3S and a molecular weight of 338.36 g/mol. Its IUPAC name is 4-acetyl-3-fluoro-N-[2-(pyrimidin-2-ylamino)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-acetyl-3-fluoro-N-[2-(pyrimidin-2-ylamino)ethyl]benzenesulfonamide
PubChem CID167923866
Molecular FormulaC14H15FN4O3S
Molecular Weight338.36 g/mol
Exact Mass338.08
IUPAC Name4-acetyl-3-fluoro-N-[2-(pyrimidin-2-ylamino)ethyl]benzenesulfonamide
SMILESCC(=O)c1ccc(S(=O)(=O)NCCNc2ncccn2)cc1F
InChIInChI=1S/C14H15FN4O3S/c1-10(20)12-4-3-11(9-13(12)15)23(21,22)19-8-7-18-14-16-5-2-6-17-14/h2-6,9,19H,7-8H2,1H3,(H,16,17,18)
InChIKeyGXYHVXKLGIKQSX-UHFFFAOYSA-N
XLogP1.21
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 51.21
H-Bond Donors ≤ 52
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-acetyl-3-fluoro-N-[2-(pyrimidin-2-ylamino)ethyl]benzenesulfonamide?
The IUPAC name of 4-acetyl-3-fluoro-N-[2-(pyrimidin-2-ylamino)ethyl]benzenesulfonamide (CID 167923866) is 4-acetyl-3-fluoro-N-[2-(pyrimidin-2-ylamino)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-acetyl-3-fluoro-N-[2-(pyrimidin-2-ylamino)ethyl]benzenesulfonamide?
The canonical SMILES for 4-acetyl-3-fluoro-N-[2-(pyrimidin-2-ylamino)ethyl]benzenesulfonamide is CC(=O)c1ccc(S(=O)(=O)NCCNc2ncccn2)cc1F.
What is the InChIKey of 4-acetyl-3-fluoro-N-[2-(pyrimidin-2-ylamino)ethyl]benzenesulfonamide?
The InChIKey is GXYHVXKLGIKQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4O3S/c1-10(20)12-4-3-11(9-13(12)15)23(21,22)19-8-7-18-14-16-5-2-6-17-14/h2-6,9,19H,7-8H2,1H3,(H,16,17,18).
What are the key properties of 4-acetyl-3-fluoro-N-[2-(pyrimidin-2-ylamino)ethyl]benzenesulfonamide?
4-acetyl-3-fluoro-N-[2-(pyrimidin-2-ylamino)ethyl]benzenesulfonamide has a molecular weight of 338.36 g/mol, XLogP of 1.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-fluoro-N-[2-(pyrimidin-2-ylamino)ethyl]benzenesulfonamide is sourced from PubChem (CID 167923866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).