4-[[4-[4-(3-diphenoxyphosphorylpropyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide

C36H42F3N4O7PS3 — CID 155100965

IUPAC4-[[4-[4-(3-diphenoxyphosphorylpropyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NC(CCN2CCN(CCCP(=O)(Oc3ccccc3)Oc3ccccc3)CC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C36H42F3N4O7PS3/c37-36(38,39)53(45,46)35-27-33(54(40,47)48)17-18-34(35)41-29(28-52-32-15-8-3-9-16-32)19-21-43-24-22-42(23-25-43)20-10-26-51(44,49-30-11-4-1-5-12-30)50-31-13-6-2-7-14-31/h1-9,11-18,27,29,41H,10,19-26,28H2,(H2,40,47,48)
InChIKeyFTBDQMAZSVOEQL-UHFFFAOYSA-N
MW826.92 g/mol
LogP6.95
Rot. Bonds18

About 4-[[4-[4-(3-diphenoxyphosphorylpropyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide

4-[[4-[4-(3-diphenoxyphosphorylpropyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide (PubChem CID 155100965) has the molecular formula C36H42F3N4O7PS3 and a molecular weight of 826.92 g/mol. Its IUPAC name is 4-[[4-[4-(3-diphenoxyphosphorylpropyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-[4-(3-diphenoxyphosphorylpropyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
PubChem CID155100965
Molecular FormulaC36H42F3N4O7PS3
Molecular Weight826.92 g/mol
Exact Mass826.19
IUPAC Name4-[[4-[4-(3-diphenoxyphosphorylpropyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NC(CCN2CCN(CCCP(=O)(Oc3ccccc3)Oc3ccccc3)CC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C36H42F3N4O7PS3/c37-36(38,39)53(45,46)35-27-33(54(40,47)48)17-18-34(35)41-29(28-52-32-15-8-3-9-16-32)19-21-43-24-22-42(23-25-43)20-10-26-51(44,49-30-11-4-1-5-12-30)50-31-13-6-2-7-14-31/h1-9,11-18,27,29,41H,10,19-26,28H2,(H2,40,47,48)
InChIKeyFTBDQMAZSVOEQL-UHFFFAOYSA-N
XLogP6.95
TPSA148.34 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500826.92
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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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
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
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
N-methyl-2-[[(3R)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butyl]amino]acetamide
CID 175397509
N-[4-[[4-(3-hydroxyazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 156690510
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
4-[[(2R)-4-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]morpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 66723495
4-[[(2R)-4-(4-methylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide;dihydrochloride
CID 142695734

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(3-diphenoxyphosphorylpropyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The IUPAC name of 4-[[4-[4-(3-diphenoxyphosphorylpropyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide (CID 155100965) is 4-[[4-[4-(3-diphenoxyphosphorylpropyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide.
What is the SMILES notation for 4-[[4-[4-(3-diphenoxyphosphorylpropyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The canonical SMILES for 4-[[4-[4-(3-diphenoxyphosphorylpropyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide is NS(=O)(=O)c1ccc(NC(CCN2CCN(CCCP(=O)(Oc3ccccc3)Oc3ccccc3)CC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of 4-[[4-[4-(3-diphenoxyphosphorylpropyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The InChIKey is FTBDQMAZSVOEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42F3N4O7PS3/c37-36(38,39)53(45,46)35-27-33(54(40,47)48)17-18-34(35)41-29(28-52-32-15-8-3-9-16-32)19-21-43-24-22-42(23-25-43)20-10-26-51(44,49-30-11-4-1-5-12-30)50-31-13-6-2-7-14-31/h1-9,11-18,27,29,41H,10,19-26,28H2,(H2,40,47,48).
What are the key properties of 4-[[4-[4-(3-diphenoxyphosphorylpropyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
4-[[4-[4-(3-diphenoxyphosphorylpropyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide has a molecular weight of 826.92 g/mol, XLogP of 6.95, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(3-diphenoxyphosphorylpropyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide is sourced from PubChem (CID 155100965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).