3-[3-fluoro-4-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide

C19H19FN4O3S2 — CID 164926043

IUPAC3-[3-fluoro-4-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide
SMILESCSc1ncc(CO)c(NCc2ccc(-c3cccc(S(N)(=O)=O)c3)cc2F)n1
InChIInChI=1S/C19H19FN4O3S2/c1-28-19-23-10-15(11-25)18(24-19)22-9-14-6-5-13(8-17(14)20)12-3-2-4-16(7-12)29(21,26)27/h2-8,10,25H,9,11H2,1H3,(H2,21,26,27)(H,22,23,24)
InChIKeyJNISHYJVQUBCSS-UHFFFAOYSA-N
MW434.52 g/mol
LogP2.76
Rot. Bonds7

About 3-[3-fluoro-4-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide

3-[3-fluoro-4-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide (PubChem CID 164926043) has the molecular formula C19H19FN4O3S2 and a molecular weight of 434.52 g/mol. Its IUPAC name is 3-[3-fluoro-4-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[3-fluoro-4-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide
PubChem CID164926043
Molecular FormulaC19H19FN4O3S2
Molecular Weight434.52 g/mol
Exact Mass434.09
IUPAC Name3-[3-fluoro-4-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide
SMILESCSc1ncc(CO)c(NCc2ccc(-c3cccc(S(N)(=O)=O)c3)cc2F)n1
InChIInChI=1S/C19H19FN4O3S2/c1-28-19-23-10-15(11-25)18(24-19)22-9-14-6-5-13(8-17(14)20)12-3-2-4-16(7-12)29(21,26)27/h2-8,10,25H,9,11H2,1H3,(H2,21,26,27)(H,22,23,24)
InChIKeyJNISHYJVQUBCSS-UHFFFAOYSA-N
XLogP2.76
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[3-fluoro-4-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide?
The IUPAC name of 3-[3-fluoro-4-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide (CID 164926043) is 3-[3-fluoro-4-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 3-[3-fluoro-4-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide?
The canonical SMILES for 3-[3-fluoro-4-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide is CSc1ncc(CO)c(NCc2ccc(-c3cccc(S(N)(=O)=O)c3)cc2F)n1.
What is the InChIKey of 3-[3-fluoro-4-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide?
The InChIKey is JNISHYJVQUBCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O3S2/c1-28-19-23-10-15(11-25)18(24-19)22-9-14-6-5-13(8-17(14)20)12-3-2-4-16(7-12)29(21,26)27/h2-8,10,25H,9,11H2,1H3,(H2,21,26,27)(H,22,23,24).
What are the key properties of 3-[3-fluoro-4-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide?
3-[3-fluoro-4-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide has a molecular weight of 434.52 g/mol, XLogP of 2.76, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 164926043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).