4-fluoro-N-[(2S,3S)-3-hydroxy-1-phenyl-4-pyrimidin-2-ylsulfanylbutan-2-yl]benzenesulfonamide

C20H20FN3O3S2 — CID 56931725

IUPAC4-fluoro-N-[(2S,3S)-3-hydroxy-1-phenyl-4-pyrimidin-2-ylsulfanylbutan-2-yl]benzenesulfonamide
SMILESO=S(=O)(N[C@@H](Cc1ccccc1)[C@H](O)CSc1ncccn1)c1ccc(F)cc1
InChIInChI=1S/C20H20FN3O3S2/c21-16-7-9-17(10-8-16)29(26,27)24-18(13-15-5-2-1-3-6-15)19(25)14-28-20-22-11-4-12-23-20/h1-12,18-19,24-25H,13-14H2/t18-,19+/m0/s1
InChIKeyZPQYYXOPYSXFHY-RBUKOAKNSA-N
MW433.53 g/mol
LogP2.66
Rot. Bonds9

About 4-fluoro-N-[(2S,3S)-3-hydroxy-1-phenyl-4-pyrimidin-2-ylsulfanylbutan-2-yl]benzenesulfonamide

4-fluoro-N-[(2S,3S)-3-hydroxy-1-phenyl-4-pyrimidin-2-ylsulfanylbutan-2-yl]benzenesulfonamide (PubChem CID 56931725) has the molecular formula C20H20FN3O3S2 and a molecular weight of 433.53 g/mol. Its IUPAC name is 4-fluoro-N-[(2S,3S)-3-hydroxy-1-phenyl-4-pyrimidin-2-ylsulfanylbutan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[(2S,3S)-3-hydroxy-1-phenyl-4-pyrimidin-2-ylsulfanylbutan-2-yl]benzenesulfonamide
PubChem CID56931725
Molecular FormulaC20H20FN3O3S2
Molecular Weight433.53 g/mol
Exact Mass433.09
IUPAC Name4-fluoro-N-[(2S,3S)-3-hydroxy-1-phenyl-4-pyrimidin-2-ylsulfanylbutan-2-yl]benzenesulfonamide
SMILESO=S(=O)(N[C@@H](Cc1ccccc1)[C@H](O)CSc1ncccn1)c1ccc(F)cc1
InChIInChI=1S/C20H20FN3O3S2/c21-16-7-9-17(10-8-16)29(26,27)24-18(13-15-5-2-1-3-6-15)19(25)14-28-20-22-11-4-12-23-20/h1-12,18-19,24-25H,13-14H2/t18-,19+/m0/s1
InChIKeyZPQYYXOPYSXFHY-RBUKOAKNSA-N
XLogP2.66
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-fluoro-N-[(2S,3S)-3-hydroxy-1-phenyl-4-pyrimidin-2-ylsulfanylbutan-2-yl]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 4-fluoro-N-[(2S,3S)-3-hydroxy-1-phenyl-4-pyrimidin-2-ylsulfanylbutan-2-yl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[(2S,3S)-3-hydroxy-1-phenyl-4-pyrimidin-2-ylsulfanylbutan-2-yl]benzenesulfonamide (CID 56931725) is 4-fluoro-N-[(2S,3S)-3-hydroxy-1-phenyl-4-pyrimidin-2-ylsulfanylbutan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[(2S,3S)-3-hydroxy-1-phenyl-4-pyrimidin-2-ylsulfanylbutan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[(2S,3S)-3-hydroxy-1-phenyl-4-pyrimidin-2-ylsulfanylbutan-2-yl]benzenesulfonamide is O=S(=O)(N[C@@H](Cc1ccccc1)[C@H](O)CSc1ncccn1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[(2S,3S)-3-hydroxy-1-phenyl-4-pyrimidin-2-ylsulfanylbutan-2-yl]benzenesulfonamide?
The InChIKey is ZPQYYXOPYSXFHY-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H20FN3O3S2/c21-16-7-9-17(10-8-16)29(26,27)24-18(13-15-5-2-1-3-6-15)19(25)14-28-20-22-11-4-12-23-20/h1-12,18-19,24-25H,13-14H2/t18-,19+/m0/s1.
What are the key properties of 4-fluoro-N-[(2S,3S)-3-hydroxy-1-phenyl-4-pyrimidin-2-ylsulfanylbutan-2-yl]benzenesulfonamide?
4-fluoro-N-[(2S,3S)-3-hydroxy-1-phenyl-4-pyrimidin-2-ylsulfanylbutan-2-yl]benzenesulfonamide has a molecular weight of 433.53 g/mol, XLogP of 2.66, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(2S,3S)-3-hydroxy-1-phenyl-4-pyrimidin-2-ylsulfanylbutan-2-yl]benzenesulfonamide is sourced from PubChem (CID 56931725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).