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

C20H26F3N3O6S4 — CID 175397497

IUPAC4-[[(2R)-4-(2-methylsulfonylethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESCS(=O)(=O)CCNCC[C@H](CSc1ccccc1)Nc1ccc(S(N)(=O)=O)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H26F3N3O6S4/c1-34(27,28)12-11-25-10-9-15(14-33-16-5-3-2-4-6-16)26-18-8-7-17(36(24,31)32)13-19(18)35(29,30)20(21,22)23/h2-8,13,15,25-26H,9-12,14H2,1H3,(H2,24,31,32)/t15-/m1/s1
InChIKeyLEFOZGAGERBJQV-OAHLLOKOSA-N
MW589.71 g/mol
LogP2.22
Rot. Bonds13

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

4-[[(2R)-4-(2-methylsulfonylethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide (PubChem CID 175397497) has the molecular formula C20H26F3N3O6S4 and a molecular weight of 589.71 g/mol. Its IUPAC name is 4-[[(2R)-4-(2-methylsulfonylethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[(2R)-4-(2-methylsulfonylethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
PubChem CID175397497
Molecular FormulaC20H26F3N3O6S4
Molecular Weight589.71 g/mol
Exact Mass589.07
IUPAC Name4-[[(2R)-4-(2-methylsulfonylethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESCS(=O)(=O)CCNCC[C@H](CSc1ccccc1)Nc1ccc(S(N)(=O)=O)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H26F3N3O6S4/c1-34(27,28)12-11-25-10-9-15(14-33-16-5-3-2-4-6-16)26-18-8-7-17(36(24,31)32)13-19(18)35(29,30)20(21,22)23/h2-8,13,15,25-26H,9-12,14H2,1H3,(H2,24,31,32)/t15-/m1/s1
InChIKeyLEFOZGAGERBJQV-OAHLLOKOSA-N
XLogP2.22
TPSA152.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.71
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-methyl-2-[[(3R)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butyl]amino]acetamide
CID 175397509
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
7-[(3R)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butyl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid
CID 170329410
N-pentyl-1-[4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butyl]piperidine-4-carboxamide
CID 166823184
4-[[4-[4-(3-diphenoxyphosphorylpropyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 155100965
N,N-bis[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butanamide
CID 87125178
4-[[(2R)-4-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]morpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 66723495
N-[4-[[4-(3-hydroxyazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 156690510
N-[4-[[1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 165175705
N-[4-[[4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 156690509
2-[[1-phenylsulfanyl-4-(pyridin-2-ylmethylamino)butan-2-yl]amino]benzenesulfonamide
CID 68850845

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-4-(2-methylsulfonylethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The IUPAC name of 4-[[(2R)-4-(2-methylsulfonylethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide (CID 175397497) is 4-[[(2R)-4-(2-methylsulfonylethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide.
What is the SMILES notation for 4-[[(2R)-4-(2-methylsulfonylethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The canonical SMILES for 4-[[(2R)-4-(2-methylsulfonylethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide is CS(=O)(=O)CCNCC[C@H](CSc1ccccc1)Nc1ccc(S(N)(=O)=O)cc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 4-[[(2R)-4-(2-methylsulfonylethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The InChIKey is LEFOZGAGERBJQV-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H26F3N3O6S4/c1-34(27,28)12-11-25-10-9-15(14-33-16-5-3-2-4-6-16)26-18-8-7-17(36(24,31)32)13-19(18)35(29,30)20(21,22)23/h2-8,13,15,25-26H,9-12,14H2,1H3,(H2,24,31,32)/t15-/m1/s1.
What are the key properties of 4-[[(2R)-4-(2-methylsulfonylethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
4-[[(2R)-4-(2-methylsulfonylethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide has a molecular weight of 589.71 g/mol, XLogP of 2.22, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-4-(2-methylsulfonylethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide is sourced from PubChem (CID 175397497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).