2-[[(2R)-1-phenylsulfanyl-4-pyrrolidin-1-ylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide

C21H26F3N3O4S3 — CID 68732956

IUPAC2-[[(2R)-1-phenylsulfanyl-4-pyrrolidin-1-ylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(S(=O)(=O)C(F)(F)F)c1N[C@H](CCN1CCCC1)CSc1ccccc1
InChIInChI=1S/C21H26F3N3O4S3/c22-21(23,24)33(28,29)18-9-6-10-19(34(25,30)31)20(18)26-16(11-14-27-12-4-5-13-27)15-32-17-7-2-1-3-8-17/h1-3,6-10,16,26H,4-5,11-15H2,(H2,25,30,31)/t16-/m1/s1
InChIKeyPEGRJHPUESZLIH-MRXNPFEDSA-N
MW537.65 g/mol
LogP3.69
Rot. Bonds10

About 2-[[(2R)-1-phenylsulfanyl-4-pyrrolidin-1-ylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide

2-[[(2R)-1-phenylsulfanyl-4-pyrrolidin-1-ylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide (PubChem CID 68732956) has the molecular formula C21H26F3N3O4S3 and a molecular weight of 537.65 g/mol. Its IUPAC name is 2-[[(2R)-1-phenylsulfanyl-4-pyrrolidin-1-ylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide.

Molecular Properties

Compound Name2-[[(2R)-1-phenylsulfanyl-4-pyrrolidin-1-ylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
PubChem CID68732956
Molecular FormulaC21H26F3N3O4S3
Molecular Weight537.65 g/mol
Exact Mass537.10
IUPAC Name2-[[(2R)-1-phenylsulfanyl-4-pyrrolidin-1-ylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(S(=O)(=O)C(F)(F)F)c1N[C@H](CCN1CCCC1)CSc1ccccc1
InChIInChI=1S/C21H26F3N3O4S3/c22-21(23,24)33(28,29)18-9-6-10-19(34(25,30)31)20(18)26-16(11-14-27-12-4-5-13-27)15-32-17-7-2-1-3-8-17/h1-3,6-10,16,26H,4-5,11-15H2,(H2,25,30,31)/t16-/m1/s1
InChIKeyPEGRJHPUESZLIH-MRXNPFEDSA-N
XLogP3.69
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.65
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[(2R)-1-phenylsulfanyl-4-pyrrolidin-1-ylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide with MolForge

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Related Compounds

4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 25058454
4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 155229471
2-nitro-4-[[(2R)-1-phenylsulfanyl-4-pyrrolidin-1-ylbutan-2-yl]amino]benzenesulfonamide
CID 141287900
7-[(3R)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butyl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid
CID 170329410
4-[[4-[4-(3-diphenoxyphosphorylpropyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 155100965
N-pentyl-1-[4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butyl]piperidine-4-carboxamide
CID 166823184
N-[4-[[4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 156690509
N-[4-[[1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 165175705
N-[4-[[4-(3-hydroxyazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 156690510
4-[2-[[(2R)-1-[(2R)-2-[(1R)-1-hydroxyethyl]azetidin-2-yl]-3-phenylsulfanylpropan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 162434536
(2R)-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-amine
CID 71503885
N-methyl-2-[[(3R)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butyl]amino]acetamide
CID 175397509

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-1-phenylsulfanyl-4-pyrrolidin-1-ylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The IUPAC name of 2-[[(2R)-1-phenylsulfanyl-4-pyrrolidin-1-ylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide (CID 68732956) is 2-[[(2R)-1-phenylsulfanyl-4-pyrrolidin-1-ylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide.
What is the SMILES notation for 2-[[(2R)-1-phenylsulfanyl-4-pyrrolidin-1-ylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The canonical SMILES for 2-[[(2R)-1-phenylsulfanyl-4-pyrrolidin-1-ylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide is NS(=O)(=O)c1cccc(S(=O)(=O)C(F)(F)F)c1N[C@H](CCN1CCCC1)CSc1ccccc1.
What is the InChIKey of 2-[[(2R)-1-phenylsulfanyl-4-pyrrolidin-1-ylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The InChIKey is PEGRJHPUESZLIH-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H26F3N3O4S3/c22-21(23,24)33(28,29)18-9-6-10-19(34(25,30)31)20(18)26-16(11-14-27-12-4-5-13-27)15-32-17-7-2-1-3-8-17/h1-3,6-10,16,26H,4-5,11-15H2,(H2,25,30,31)/t16-/m1/s1.
What are the key properties of 2-[[(2R)-1-phenylsulfanyl-4-pyrrolidin-1-ylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
2-[[(2R)-1-phenylsulfanyl-4-pyrrolidin-1-ylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide has a molecular weight of 537.65 g/mol, XLogP of 3.69, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-1-phenylsulfanyl-4-pyrrolidin-1-ylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide is sourced from PubChem (CID 68732956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).