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

C21H21FN2O3S2 — CID 56931594

IUPAC4-fluoro-N-[(2S,3S)-3-hydroxy-1-phenyl-4-pyridin-2-ylsulfanylbutan-2-yl]benzenesulfonamide
SMILESO=S(=O)(N[C@@H](Cc1ccccc1)[C@H](O)CSc1ccccn1)c1ccc(F)cc1
InChIInChI=1S/C21H21FN2O3S2/c22-17-9-11-18(12-10-17)29(26,27)24-19(14-16-6-2-1-3-7-16)20(25)15-28-21-8-4-5-13-23-21/h1-13,19-20,24-25H,14-15H2/t19-,20+/m0/s1
InChIKeyLOFBUGFWKLVIFP-VQTJNVASSA-N
MW432.54 g/mol
LogP3.26
Rot. Bonds9

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

4-fluoro-N-[(2S,3S)-3-hydroxy-1-phenyl-4-pyridin-2-ylsulfanylbutan-2-yl]benzenesulfonamide (PubChem CID 56931594) has the molecular formula C21H21FN2O3S2 and a molecular weight of 432.54 g/mol. Its IUPAC name is 4-fluoro-N-[(2S,3S)-3-hydroxy-1-phenyl-4-pyridin-2-ylsulfanylbutan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[(2S,3S)-3-hydroxy-1-phenyl-4-pyridin-2-ylsulfanylbutan-2-yl]benzenesulfonamide
PubChem CID56931594
Molecular FormulaC21H21FN2O3S2
Molecular Weight432.54 g/mol
Exact Mass432.10
IUPAC Name4-fluoro-N-[(2S,3S)-3-hydroxy-1-phenyl-4-pyridin-2-ylsulfanylbutan-2-yl]benzenesulfonamide
SMILESO=S(=O)(N[C@@H](Cc1ccccc1)[C@H](O)CSc1ccccn1)c1ccc(F)cc1
InChIInChI=1S/C21H21FN2O3S2/c22-17-9-11-18(12-10-17)29(26,27)24-19(14-16-6-2-1-3-7-16)20(25)15-28-21-8-4-5-13-23-21/h1-13,19-20,24-25H,14-15H2/t19-,20+/m0/s1
InChIKeyLOFBUGFWKLVIFP-VQTJNVASSA-N
XLogP3.26
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(2S,3S)-3-hydroxy-1-phenyl-4-pyridin-2-ylsulfanylbutan-2-yl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[(2S,3S)-3-hydroxy-1-phenyl-4-pyridin-2-ylsulfanylbutan-2-yl]benzenesulfonamide (CID 56931594) is 4-fluoro-N-[(2S,3S)-3-hydroxy-1-phenyl-4-pyridin-2-ylsulfanylbutan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[(2S,3S)-3-hydroxy-1-phenyl-4-pyridin-2-ylsulfanylbutan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[(2S,3S)-3-hydroxy-1-phenyl-4-pyridin-2-ylsulfanylbutan-2-yl]benzenesulfonamide is O=S(=O)(N[C@@H](Cc1ccccc1)[C@H](O)CSc1ccccn1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[(2S,3S)-3-hydroxy-1-phenyl-4-pyridin-2-ylsulfanylbutan-2-yl]benzenesulfonamide?
The InChIKey is LOFBUGFWKLVIFP-VQTJNVASSA-N. The full InChI is InChI=1S/C21H21FN2O3S2/c22-17-9-11-18(12-10-17)29(26,27)24-19(14-16-6-2-1-3-7-16)20(25)15-28-21-8-4-5-13-23-21/h1-13,19-20,24-25H,14-15H2/t19-,20+/m0/s1.
What are the key properties of 4-fluoro-N-[(2S,3S)-3-hydroxy-1-phenyl-4-pyridin-2-ylsulfanylbutan-2-yl]benzenesulfonamide?
4-fluoro-N-[(2S,3S)-3-hydroxy-1-phenyl-4-pyridin-2-ylsulfanylbutan-2-yl]benzenesulfonamide has a molecular weight of 432.54 g/mol, XLogP of 3.26, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(2S,3S)-3-hydroxy-1-phenyl-4-pyridin-2-ylsulfanylbutan-2-yl]benzenesulfonamide is sourced from PubChem (CID 56931594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).