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

C22H24N2O3S2 — CID 56931591

IUPACN-[(2S,3S)-3-hydroxy-1-phenyl-4-pyridin-2-ylsulfanylbutan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)[C@H](O)CSc2ccccn2)cc1
InChIInChI=1S/C22H24N2O3S2/c1-17-10-12-19(13-11-17)29(26,27)24-20(15-18-7-3-2-4-8-18)21(25)16-28-22-9-5-6-14-23-22/h2-14,20-21,24-25H,15-16H2,1H3/t20-,21+/m0/s1
InChIKeyJBJMOYHEDUGNJV-LEWJYISDSA-N
MW428.58 g/mol
LogP3.43
Rot. Bonds9

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

N-[(2S,3S)-3-hydroxy-1-phenyl-4-pyridin-2-ylsulfanylbutan-2-yl]-4-methylbenzenesulfonamide (PubChem CID 56931591) has the molecular formula C22H24N2O3S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is N-[(2S,3S)-3-hydroxy-1-phenyl-4-pyridin-2-ylsulfanylbutan-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S,3S)-3-hydroxy-1-phenyl-4-pyridin-2-ylsulfanylbutan-2-yl]-4-methylbenzenesulfonamide
PubChem CID56931591
Molecular FormulaC22H24N2O3S2
Molecular Weight428.58 g/mol
Exact Mass428.12
IUPAC NameN-[(2S,3S)-3-hydroxy-1-phenyl-4-pyridin-2-ylsulfanylbutan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)[C@H](O)CSc2ccccn2)cc1
InChIInChI=1S/C22H24N2O3S2/c1-17-10-12-19(13-11-17)29(26,27)24-20(15-18-7-3-2-4-8-18)21(25)16-28-22-9-5-6-14-23-22/h2-14,20-21,24-25H,15-16H2,1H3/t20-,21+/m0/s1
InChIKeyJBJMOYHEDUGNJV-LEWJYISDSA-N
XLogP3.43
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-3-hydroxy-1-phenyl-4-pyridin-2-ylsulfanylbutan-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(2S,3S)-3-hydroxy-1-phenyl-4-pyridin-2-ylsulfanylbutan-2-yl]-4-methylbenzenesulfonamide (CID 56931591) is N-[(2S,3S)-3-hydroxy-1-phenyl-4-pyridin-2-ylsulfanylbutan-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2S,3S)-3-hydroxy-1-phenyl-4-pyridin-2-ylsulfanylbutan-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(2S,3S)-3-hydroxy-1-phenyl-4-pyridin-2-ylsulfanylbutan-2-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)[C@H](O)CSc2ccccn2)cc1.
What is the InChIKey of N-[(2S,3S)-3-hydroxy-1-phenyl-4-pyridin-2-ylsulfanylbutan-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is JBJMOYHEDUGNJV-LEWJYISDSA-N. The full InChI is InChI=1S/C22H24N2O3S2/c1-17-10-12-19(13-11-17)29(26,27)24-20(15-18-7-3-2-4-8-18)21(25)16-28-22-9-5-6-14-23-22/h2-14,20-21,24-25H,15-16H2,1H3/t20-,21+/m0/s1.
What are the key properties of N-[(2S,3S)-3-hydroxy-1-phenyl-4-pyridin-2-ylsulfanylbutan-2-yl]-4-methylbenzenesulfonamide?
N-[(2S,3S)-3-hydroxy-1-phenyl-4-pyridin-2-ylsulfanylbutan-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 428.58 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-3-hydroxy-1-phenyl-4-pyridin-2-ylsulfanylbutan-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 56931591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).