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

C19H19FN4O3S2 — CID 167189628

IUPAC2-fluoro-5-[4-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide
SMILESCSc1ncc(CO)c(NCc2ccc(-c3ccc(F)c(S(N)(=O)=O)c3)cc2)n1
InChIInChI=1S/C19H19FN4O3S2/c1-28-19-23-10-15(11-25)18(24-19)22-9-12-2-4-13(5-3-12)14-6-7-16(20)17(8-14)29(21,26)27/h2-8,10,25H,9,11H2,1H3,(H2,21,26,27)(H,22,23,24)
InChIKeyOCECDGLZUAXQOD-UHFFFAOYSA-N
MW434.52 g/mol
LogP2.76
Rot. Bonds7

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

2-fluoro-5-[4-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide (PubChem CID 167189628) has the molecular formula C19H19FN4O3S2 and a molecular weight of 434.52 g/mol. Its IUPAC name is 2-fluoro-5-[4-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-5-[4-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide
PubChem CID167189628
Molecular FormulaC19H19FN4O3S2
Molecular Weight434.52 g/mol
Exact Mass434.09
IUPAC Name2-fluoro-5-[4-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide
SMILESCSc1ncc(CO)c(NCc2ccc(-c3ccc(F)c(S(N)(=O)=O)c3)cc2)n1
InChIInChI=1S/C19H19FN4O3S2/c1-28-19-23-10-15(11-25)18(24-19)22-9-12-2-4-13(5-3-12)14-6-7-16(20)17(8-14)29(21,26)27/h2-8,10,25H,9,11H2,1H3,(H2,21,26,27)(H,22,23,24)
InChIKeyOCECDGLZUAXQOD-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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[4-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide?
The IUPAC name of 2-fluoro-5-[4-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide (CID 167189628) is 2-fluoro-5-[4-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 2-fluoro-5-[4-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide?
The canonical SMILES for 2-fluoro-5-[4-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide is CSc1ncc(CO)c(NCc2ccc(-c3ccc(F)c(S(N)(=O)=O)c3)cc2)n1.
What is the InChIKey of 2-fluoro-5-[4-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide?
The InChIKey is OCECDGLZUAXQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O3S2/c1-28-19-23-10-15(11-25)18(24-19)22-9-12-2-4-13(5-3-12)14-6-7-16(20)17(8-14)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 2-fluoro-5-[4-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide?
2-fluoro-5-[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 2-fluoro-5-[4-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 167189628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).