2-[[(2R)-1-phenylsulfanyl-4-pyridin-4-ylsulfanylbutan-2-yl]amino]benzenesulfonamide

C21H23N3O2S3 — CID 69166418

IUPAC2-[[(2R)-1-phenylsulfanyl-4-pyridin-4-ylsulfanylbutan-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1N[C@H](CCSc1ccncc1)CSc1ccccc1
InChIInChI=1S/C21H23N3O2S3/c22-29(25,26)21-9-5-4-8-20(21)24-17(16-28-18-6-2-1-3-7-18)12-15-27-19-10-13-23-14-11-19/h1-11,13-14,17,24H,12,15-16H2,(H2,22,25,26)/t17-/m1/s1
InChIKeyUYYCHLUOCYMPKP-QGZVFWFLSA-N
MW445.64 g/mol
LogP4.48
Rot. Bonds10

About 2-[[(2R)-1-phenylsulfanyl-4-pyridin-4-ylsulfanylbutan-2-yl]amino]benzenesulfonamide

2-[[(2R)-1-phenylsulfanyl-4-pyridin-4-ylsulfanylbutan-2-yl]amino]benzenesulfonamide (PubChem CID 69166418) has the molecular formula C21H23N3O2S3 and a molecular weight of 445.64 g/mol. Its IUPAC name is 2-[[(2R)-1-phenylsulfanyl-4-pyridin-4-ylsulfanylbutan-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name2-[[(2R)-1-phenylsulfanyl-4-pyridin-4-ylsulfanylbutan-2-yl]amino]benzenesulfonamide
PubChem CID69166418
Molecular FormulaC21H23N3O2S3
Molecular Weight445.64 g/mol
Exact Mass445.10
IUPAC Name2-[[(2R)-1-phenylsulfanyl-4-pyridin-4-ylsulfanylbutan-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1N[C@H](CCSc1ccncc1)CSc1ccccc1
InChIInChI=1S/C21H23N3O2S3/c22-29(25,26)21-9-5-4-8-20(21)24-17(16-28-18-6-2-1-3-7-18)12-15-27-19-10-13-23-14-11-19/h1-11,13-14,17,24H,12,15-16H2,(H2,22,25,26)/t17-/m1/s1
InChIKeyUYYCHLUOCYMPKP-QGZVFWFLSA-N
XLogP4.48
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.64
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-1-phenylsulfanyl-4-pyridin-4-ylsulfanylbutan-2-yl]amino]benzenesulfonamide?
The IUPAC name of 2-[[(2R)-1-phenylsulfanyl-4-pyridin-4-ylsulfanylbutan-2-yl]amino]benzenesulfonamide (CID 69166418) is 2-[[(2R)-1-phenylsulfanyl-4-pyridin-4-ylsulfanylbutan-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 2-[[(2R)-1-phenylsulfanyl-4-pyridin-4-ylsulfanylbutan-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 2-[[(2R)-1-phenylsulfanyl-4-pyridin-4-ylsulfanylbutan-2-yl]amino]benzenesulfonamide is NS(=O)(=O)c1ccccc1N[C@H](CCSc1ccncc1)CSc1ccccc1.
What is the InChIKey of 2-[[(2R)-1-phenylsulfanyl-4-pyridin-4-ylsulfanylbutan-2-yl]amino]benzenesulfonamide?
The InChIKey is UYYCHLUOCYMPKP-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H23N3O2S3/c22-29(25,26)21-9-5-4-8-20(21)24-17(16-28-18-6-2-1-3-7-18)12-15-27-19-10-13-23-14-11-19/h1-11,13-14,17,24H,12,15-16H2,(H2,22,25,26)/t17-/m1/s1.
What are the key properties of 2-[[(2R)-1-phenylsulfanyl-4-pyridin-4-ylsulfanylbutan-2-yl]amino]benzenesulfonamide?
2-[[(2R)-1-phenylsulfanyl-4-pyridin-4-ylsulfanylbutan-2-yl]amino]benzenesulfonamide has a molecular weight of 445.64 g/mol, XLogP of 4.48, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-1-phenylsulfanyl-4-pyridin-4-ylsulfanylbutan-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 69166418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).