4-[4-[[2-(3,4-dichlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide

C45H49Cl2N5O4S2 — CID 131975499

IUPAC4-[4-[[2-(3,4-dichlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide
SMILESCc1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)c(Cl)c4)CC3)cc2)ccc1N[C@H](CCN1CCOCC1)CSc1ccccc1
InChIInChI=1S/C45H49Cl2N5O4S2/c1-33-29-40(16-18-44(33)48-37(19-20-50-25-27-56-28-26-50)32-57-39-8-3-2-4-9-39)58(54,55)49-45(53)34-11-14-38(15-12-34)52-23-21-51(22-24-52)31-36-7-5-6-10-41(36)35-13-17-42(46)43(47)30-35/h2-18,29-30,37,48H,19-28,31-32H2,1H3,(H,49,53)/t37-/m1/s1
InChIKeyFLLANNNLAYGSHS-DIPNUNPCSA-N
MW858.96 g/mol
LogP8.70
Rot. Bonds15

About 4-[4-[[2-(3,4-dichlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide

4-[4-[[2-(3,4-dichlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide (PubChem CID 131975499) has the molecular formula C45H49Cl2N5O4S2 and a molecular weight of 858.96 g/mol. Its IUPAC name is 4-[4-[[2-(3,4-dichlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide.

Molecular Properties

Compound Name4-[4-[[2-(3,4-dichlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide
PubChem CID131975499
Molecular FormulaC45H49Cl2N5O4S2
Molecular Weight858.96 g/mol
Exact Mass857.26
IUPAC Name4-[4-[[2-(3,4-dichlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide
SMILESCc1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)c(Cl)c4)CC3)cc2)ccc1N[C@H](CCN1CCOCC1)CSc1ccccc1
InChIInChI=1S/C45H49Cl2N5O4S2/c1-33-29-40(16-18-44(33)48-37(19-20-50-25-27-56-28-26-50)32-57-39-8-3-2-4-9-39)58(54,55)49-45(53)34-11-14-38(15-12-34)52-23-21-51(22-24-52)31-36-7-5-6-10-41(36)35-13-17-42(46)43(47)30-35/h2-18,29-30,37,48H,19-28,31-32H2,1H3,(H,49,53)/t37-/m1/s1
InChIKeyFLLANNNLAYGSHS-DIPNUNPCSA-N
XLogP8.70
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.96
LogP ≤ 58.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[4-[[2-(3,4-dichlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide with MolForge

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Related Compounds

N-[4-[[(2R)-6-amino-1-phenylsulfanylhexan-2-yl]amino]-3-methylphenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 131976237
4-[4-[[2-(3,4-dichlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 131975627
2-[[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]-methylamino]acetic acid
CID 131976184
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-[[(2R)-4-[methyl(pyridin-4-yl)amino]-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide
CID 131975599
N-[4-[[(2R)-4-(1,3-benzodioxol-5-ylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 131975512
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylbenzamide
CID 131975564
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[(2R)-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl]amino]phenyl]sulfonylbenzamide
CID 67069667
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(1,1-dihydroxy-1,4-thiazinan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
CID 87257782
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[4-[4-(dimethylamino)piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
CID 130243963
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(2,4-dimethyl-4,5-dihydroimidazol-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylbenzamide
CID 67069465
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-5-(4-methylpiperazin-1-yl)-1-phenylsulfanylpentan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
CID 67069461
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
CID 67069513

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(3,4-dichlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide?
The IUPAC name of 4-[4-[[2-(3,4-dichlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide (CID 131975499) is 4-[4-[[2-(3,4-dichlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide.
What is the SMILES notation for 4-[4-[[2-(3,4-dichlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide?
The canonical SMILES for 4-[4-[[2-(3,4-dichlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide is Cc1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)c(Cl)c4)CC3)cc2)ccc1N[C@H](CCN1CCOCC1)CSc1ccccc1.
What is the InChIKey of 4-[4-[[2-(3,4-dichlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide?
The InChIKey is FLLANNNLAYGSHS-DIPNUNPCSA-N. The full InChI is InChI=1S/C45H49Cl2N5O4S2/c1-33-29-40(16-18-44(33)48-37(19-20-50-25-27-56-28-26-50)32-57-39-8-3-2-4-9-39)58(54,55)49-45(53)34-11-14-38(15-12-34)52-23-21-51(22-24-52)31-36-7-5-6-10-41(36)35-13-17-42(46)43(47)30-35/h2-18,29-30,37,48H,19-28,31-32H2,1H3,(H,49,53)/t37-/m1/s1.
What are the key properties of 4-[4-[[2-(3,4-dichlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide?
4-[4-[[2-(3,4-dichlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide has a molecular weight of 858.96 g/mol, XLogP of 8.70, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(3,4-dichlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide is sourced from PubChem (CID 131975499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).