3-[[(6-ethyl-5-fluoropyrimidin-4-yl)amino]methyl]benzenesulfonamide

C13H15FN4O2S — CID 133418607

IUPAC3-[[(6-ethyl-5-fluoropyrimidin-4-yl)amino]methyl]benzenesulfonamide
SMILESCCc1ncnc(NCc2cccc(S(N)(=O)=O)c2)c1F
InChIInChI=1S/C13H15FN4O2S/c1-2-11-12(14)13(18-8-17-11)16-7-9-4-3-5-10(6-9)21(15,19)20/h3-6,8H,2,7H2,1H3,(H2,15,19,20)(H,16,17,18)
InChIKeyFOVUWIDXJYIQEO-UHFFFAOYSA-N
MW310.35 g/mol
LogP1.44
Rot. Bonds5

About 3-[[(6-ethyl-5-fluoropyrimidin-4-yl)amino]methyl]benzenesulfonamide

3-[[(6-ethyl-5-fluoropyrimidin-4-yl)amino]methyl]benzenesulfonamide (PubChem CID 133418607) has the molecular formula C13H15FN4O2S and a molecular weight of 310.35 g/mol. Its IUPAC name is 3-[[(6-ethyl-5-fluoropyrimidin-4-yl)amino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[[(6-ethyl-5-fluoropyrimidin-4-yl)amino]methyl]benzenesulfonamide
PubChem CID133418607
Molecular FormulaC13H15FN4O2S
Molecular Weight310.35 g/mol
Exact Mass310.09
IUPAC Name3-[[(6-ethyl-5-fluoropyrimidin-4-yl)amino]methyl]benzenesulfonamide
SMILESCCc1ncnc(NCc2cccc(S(N)(=O)=O)c2)c1F
InChIInChI=1S/C13H15FN4O2S/c1-2-11-12(14)13(18-8-17-11)16-7-9-4-3-5-10(6-9)21(15,19)20/h3-6,8H,2,7H2,1H3,(H2,15,19,20)(H,16,17,18)
InChIKeyFOVUWIDXJYIQEO-UHFFFAOYSA-N
XLogP1.44
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(6-ethyl-5-fluoropyrimidin-4-yl)amino]methyl]benzenesulfonamide?
The IUPAC name of 3-[[(6-ethyl-5-fluoropyrimidin-4-yl)amino]methyl]benzenesulfonamide (CID 133418607) is 3-[[(6-ethyl-5-fluoropyrimidin-4-yl)amino]methyl]benzenesulfonamide.
What is the SMILES notation for 3-[[(6-ethyl-5-fluoropyrimidin-4-yl)amino]methyl]benzenesulfonamide?
The canonical SMILES for 3-[[(6-ethyl-5-fluoropyrimidin-4-yl)amino]methyl]benzenesulfonamide is CCc1ncnc(NCc2cccc(S(N)(=O)=O)c2)c1F.
What is the InChIKey of 3-[[(6-ethyl-5-fluoropyrimidin-4-yl)amino]methyl]benzenesulfonamide?
The InChIKey is FOVUWIDXJYIQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O2S/c1-2-11-12(14)13(18-8-17-11)16-7-9-4-3-5-10(6-9)21(15,19)20/h3-6,8H,2,7H2,1H3,(H2,15,19,20)(H,16,17,18).
What are the key properties of 3-[[(6-ethyl-5-fluoropyrimidin-4-yl)amino]methyl]benzenesulfonamide?
3-[[(6-ethyl-5-fluoropyrimidin-4-yl)amino]methyl]benzenesulfonamide has a molecular weight of 310.35 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6-ethyl-5-fluoropyrimidin-4-yl)amino]methyl]benzenesulfonamide is sourced from PubChem (CID 133418607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).