4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide;1-ethyl-4-propan-2-ylpiperazine

C48H56ClF3N6O3S3 — CID 145388231

IUPAC4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide;1-ethyl-4-propan-2-ylpiperazine
SMILESCCN1CCN(C(C)C)CC1.O=C(NSc1ccc(NCCSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C39H36ClF3N4O3S3.C9H20N2/c40-31-14-10-28(11-15-31)35-9-5-4-6-30(35)27-46-21-23-47(24-22-46)32-16-12-29(13-17-32)38(48)45-52-34-18-19-36(37(26-34)53(49,50)39(41,42)43)44-20-25-51-33-7-2-1-3-8-33;1-4-10-5-7-11(8-6-10)9(2)3/h1-19,26,44H,20-25,27H2,(H,45,48);9H,4-8H2,1-3H3
InChIKeyRNEIUMYOZJZIKM-UHFFFAOYSA-N
MW953.66 g/mol
LogP10.30
Rot. Bonds15

About 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide;1-ethyl-4-propan-2-ylpiperazine

4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide;1-ethyl-4-propan-2-ylpiperazine (PubChem CID 145388231) has the molecular formula C48H56ClF3N6O3S3 and a molecular weight of 953.66 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide;1-ethyl-4-propan-2-ylpiperazine.

Molecular Properties

Compound Name4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide;1-ethyl-4-propan-2-ylpiperazine
PubChem CID145388231
Molecular FormulaC48H56ClF3N6O3S3
Molecular Weight953.66 g/mol
Exact Mass952.32
IUPAC Name4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide;1-ethyl-4-propan-2-ylpiperazine
SMILESCCN1CCN(C(C)C)CC1.O=C(NSc1ccc(NCCSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C39H36ClF3N4O3S3.C9H20N2/c40-31-14-10-28(11-15-31)35-9-5-4-6-30(35)27-46-21-23-47(24-22-46)32-16-12-29(13-17-32)38(48)45-52-34-18-19-36(37(26-34)53(49,50)39(41,42)43)44-20-25-51-33-7-2-1-3-8-33;1-4-10-5-7-11(8-6-10)9(2)3/h1-19,26,44H,20-25,27H2,(H,45,48);9H,4-8H2,1-3H3
InChIKeyRNEIUMYOZJZIKM-UHFFFAOYSA-N
XLogP10.30
TPSA88.23 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.66
LogP ≤ 510.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide;ethane;N-ethyl-N-methylpropan-1-amine
CID 145388230
4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide;1-ethyl-4-propan-2-ylpiperazine
CID 145388171
4-[4-[[2-(3,4-dichlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 131975627
N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-4-[4-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]benzamide
CID 67069335
N-[4-amino-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 131976472
4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfinylbenzamide;(1-ethylpiperidine-4-carbonyl)oxymethylphosphonous acid
CID 144671626
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethoxy)-3-(trifluoromethyl)phenyl]sulfonylbenzamide
CID 67069450
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 129270533
4-[4-[[2-(4-chlorophenyl)-5-propan-2-ylphenyl]methyl]piperidin-1-yl]-N-[4-[[4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide
CID 170583752
N-[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-(diethylamino)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 87325893
4-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfanyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]anilino]sulfanyl-N-(2-phenylsulfanylethyl)-2-(trifluoromethylsulfonyl)aniline;(1-ethylpiperidine-4-carbonyl)oxymethylphosphonous acid
CID 145134564
[1-[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidin-4-yl]methyl-ethoxyphosphinic acid
CID 129270341

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide;1-ethyl-4-propan-2-ylpiperazine?
The IUPAC name of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide;1-ethyl-4-propan-2-ylpiperazine (CID 145388231) is 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide;1-ethyl-4-propan-2-ylpiperazine.
What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide;1-ethyl-4-propan-2-ylpiperazine?
The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide;1-ethyl-4-propan-2-ylpiperazine is CCN1CCN(C(C)C)CC1.O=C(NSc1ccc(NCCSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide;1-ethyl-4-propan-2-ylpiperazine?
The InChIKey is RNEIUMYOZJZIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36ClF3N4O3S3.C9H20N2/c40-31-14-10-28(11-15-31)35-9-5-4-6-30(35)27-46-21-23-47(24-22-46)32-16-12-29(13-17-32)38(48)45-52-34-18-19-36(37(26-34)53(49,50)39(41,42)43)44-20-25-51-33-7-2-1-3-8-33;1-4-10-5-7-11(8-6-10)9(2)3/h1-19,26,44H,20-25,27H2,(H,45,48);9H,4-8H2,1-3H3.
What are the key properties of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide;1-ethyl-4-propan-2-ylpiperazine?
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide;1-ethyl-4-propan-2-ylpiperazine has a molecular weight of 953.66 g/mol, XLogP of 10.30, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide;1-ethyl-4-propan-2-ylpiperazine is sourced from PubChem (CID 145388231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).