4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide

C22H28F3N3O5S3 — CID 155229471

IUPAC4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N[C@H](CCN2CCC(O)CC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C22H28F3N3O5S3/c23-22(24,25)35(30,31)21-14-19(36(26,32)33)6-7-20(21)27-16(15-34-18-4-2-1-3-5-18)8-11-28-12-9-17(29)10-13-28/h1-7,14,16-17,27,29H,8-13,15H2,(H2,26,32,33)/t16-/m1/s1
InChIKeyOLCZETLGSXTVGU-MRXNPFEDSA-N
MW567.68 g/mol
LogP3.05
Rot. Bonds10

About 4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide

4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide (PubChem CID 155229471) has the molecular formula C22H28F3N3O5S3 and a molecular weight of 567.68 g/mol. Its IUPAC name is 4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
PubChem CID155229471
Molecular FormulaC22H28F3N3O5S3
Molecular Weight567.68 g/mol
Exact Mass567.11
IUPAC Name4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N[C@H](CCN2CCC(O)CC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C22H28F3N3O5S3/c23-22(24,25)35(30,31)21-14-19(36(26,32)33)6-7-20(21)27-16(15-34-18-4-2-1-3-5-18)8-11-28-12-9-17(29)10-13-28/h1-7,14,16-17,27,29H,8-13,15H2,(H2,26,32,33)/t16-/m1/s1
InChIKeyOLCZETLGSXTVGU-MRXNPFEDSA-N
XLogP3.05
TPSA129.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.68
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 25058454
N-[4-[[4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 156690509
N-pentyl-1-[4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butyl]piperidine-4-carboxamide
CID 166823184
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-[4-[[4-(3-hydroxyazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 156690510
N-methyl-2-[[(3R)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butyl]amino]acetamide
CID 175397509
4-[[(2R)-4-(2-methylsulfonylethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 175397497
2-[[(2R)-1-phenylsulfanyl-4-pyrrolidin-1-ylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 68732956
3-methyl-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-yloxypiperidin-1-yl)butan-2-yl]amino]benzenesulfonamide
CID 167702336
N-[4-[[1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 165175705
4-[[(2R)-4-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]morpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 66723495

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The IUPAC name of 4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide (CID 155229471) is 4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide.
What is the SMILES notation for 4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The canonical SMILES for 4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide is NS(=O)(=O)c1ccc(N[C@H](CCN2CCC(O)CC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of 4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The InChIKey is OLCZETLGSXTVGU-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H28F3N3O5S3/c23-22(24,25)35(30,31)21-14-19(36(26,32)33)6-7-20(21)27-16(15-34-18-4-2-1-3-5-18)8-11-28-12-9-17(29)10-13-28/h1-7,14,16-17,27,29H,8-13,15H2,(H2,26,32,33)/t16-/m1/s1.
What are the key properties of 4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide has a molecular weight of 567.68 g/mol, XLogP of 3.05, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide is sourced from PubChem (CID 155229471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).