4-(oxan-4-ylamino)-N-[4-[[(2R)-1-phenylsulfanyl-4-(4-sulfanylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

C33H40F3N5O6S4 — CID 170584469

IUPAC4-(oxan-4-ylamino)-N-[4-[[(2R)-1-phenylsulfanyl-4-(4-sulfanylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
SMILESO=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCN(S)CC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(NC2CCOCC2)cc1
InChIInChI=1S/C33H40F3N5O6S4/c34-33(35,36)50(43,44)31-22-29(51(45,46)39-32(42)24-6-8-25(9-7-24)37-26-13-20-47-21-14-26)10-11-30(31)38-27(23-49-28-4-2-1-3-5-28)12-15-40-16-18-41(48)19-17-40/h1-11,22,26-27,37-38,48H,12-21,23H2,(H,39,42)/t27-/m1/s1
InChIKeyZKZKGDHVJSLQQX-HHHXNRCGSA-N
MW787.97 g/mol
LogP5.11
Rot. Bonds14

About 4-(oxan-4-ylamino)-N-[4-[[(2R)-1-phenylsulfanyl-4-(4-sulfanylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

4-(oxan-4-ylamino)-N-[4-[[(2R)-1-phenylsulfanyl-4-(4-sulfanylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (PubChem CID 170584469) has the molecular formula C33H40F3N5O6S4 and a molecular weight of 787.97 g/mol. Its IUPAC name is 4-(oxan-4-ylamino)-N-[4-[[(2R)-1-phenylsulfanyl-4-(4-sulfanylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.

Molecular Properties

Compound Name4-(oxan-4-ylamino)-N-[4-[[(2R)-1-phenylsulfanyl-4-(4-sulfanylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
PubChem CID170584469
Molecular FormulaC33H40F3N5O6S4
Molecular Weight787.97 g/mol
Exact Mass787.18
IUPAC Name4-(oxan-4-ylamino)-N-[4-[[(2R)-1-phenylsulfanyl-4-(4-sulfanylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
SMILESO=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCN(S)CC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(NC2CCOCC2)cc1
InChIInChI=1S/C33H40F3N5O6S4/c34-33(35,36)50(43,44)31-22-29(51(45,46)39-32(42)24-6-8-25(9-7-24)37-26-13-20-47-21-14-26)10-11-30(31)38-27(23-49-28-4-2-1-3-5-28)12-15-40-16-18-41(48)19-17-40/h1-11,22,26-27,37-38,48H,12-21,23H2,(H,39,42)/t27-/m1/s1
InChIKeyZKZKGDHVJSLQQX-HHHXNRCGSA-N
XLogP5.11
TPSA137.15 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500787.97
LogP ≤ 55.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-(oxan-4-ylamino)-N-[4-[[(2R)-1-phenylsulfanyl-4-(4-sulfanylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide with MolForge

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Related Compounds

N-[4-[[4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 156690509
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
4-(4,4-dimethylpiperidin-1-yl)-N-[4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 176788270
4-[4-[[(1S,2S)-2-(4-chlorophenyl)cyclohexyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 87325258
N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[2-[[4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyran-5-yl]methylamino]ethylamino]benzamide
CID 131976411
4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 123604850
4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 25058454
4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-(dimethylamino)methyl]piperidin-1-yl]-N-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 87125407
4-[2-[[2-(4-chlorophenyl)cyclohepten-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 131976638
4-(4-fluorophenyl)-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
CID 155569283
4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 57330657

Frequently Asked Questions

What is the IUPAC name of 4-(oxan-4-ylamino)-N-[4-[[(2R)-1-phenylsulfanyl-4-(4-sulfanylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?
The IUPAC name of 4-(oxan-4-ylamino)-N-[4-[[(2R)-1-phenylsulfanyl-4-(4-sulfanylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (CID 170584469) is 4-(oxan-4-ylamino)-N-[4-[[(2R)-1-phenylsulfanyl-4-(4-sulfanylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.
What is the SMILES notation for 4-(oxan-4-ylamino)-N-[4-[[(2R)-1-phenylsulfanyl-4-(4-sulfanylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?
The canonical SMILES for 4-(oxan-4-ylamino)-N-[4-[[(2R)-1-phenylsulfanyl-4-(4-sulfanylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCN(S)CC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(NC2CCOCC2)cc1.
What is the InChIKey of 4-(oxan-4-ylamino)-N-[4-[[(2R)-1-phenylsulfanyl-4-(4-sulfanylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?
The InChIKey is ZKZKGDHVJSLQQX-HHHXNRCGSA-N. The full InChI is InChI=1S/C33H40F3N5O6S4/c34-33(35,36)50(43,44)31-22-29(51(45,46)39-32(42)24-6-8-25(9-7-24)37-26-13-20-47-21-14-26)10-11-30(31)38-27(23-49-28-4-2-1-3-5-28)12-15-40-16-18-41(48)19-17-40/h1-11,22,26-27,37-38,48H,12-21,23H2,(H,39,42)/t27-/m1/s1.
What are the key properties of 4-(oxan-4-ylamino)-N-[4-[[(2R)-1-phenylsulfanyl-4-(4-sulfanylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?
4-(oxan-4-ylamino)-N-[4-[[(2R)-1-phenylsulfanyl-4-(4-sulfanylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide has a molecular weight of 787.97 g/mol, XLogP of 5.11, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-4-ylamino)-N-[4-[[(2R)-1-phenylsulfanyl-4-(4-sulfanylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is sourced from PubChem (CID 170584469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).