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

C47H49ClN6O3S2 — CID 131975599

IUPAC4-[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
SMILESCc1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)ccc1N[C@H](CCN(C)c1ccncc1)CSc1ccccc1
InChIInChI=1S/C47H49ClN6O3S2/c1-35-32-44(20-21-46(35)50-40(34-58-43-9-4-3-5-10-43)24-27-52(2)41-22-25-49-26-23-41)59(56,57)51-47(55)37-14-18-42(19-15-37)54-30-28-53(29-31-54)33-38-8-6-7-11-45(38)36-12-16-39(48)17-13-36/h3-23,25-26,32,40,50H,24,27-31,33-34H2,1-2H3,(H,51,55)/t40-/m1/s1
InChIKeyVLRZOZNLSNQSSZ-RRHRGVEJSA-N
MW845.54 g/mol
LogP9.25
Rot. Bonds16

About 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

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 (PubChem CID 131975599) has the molecular formula C47H49ClN6O3S2 and a molecular weight of 845.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID131975599
Molecular FormulaC47H49ClN6O3S2
Molecular Weight845.54 g/mol
Exact Mass844.30
IUPAC Name4-[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
SMILESCc1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)ccc1N[C@H](CCN(C)c1ccncc1)CSc1ccccc1
InChIInChI=1S/C47H49ClN6O3S2/c1-35-32-44(20-21-46(35)50-40(34-58-43-9-4-3-5-10-43)24-27-52(2)41-22-25-49-26-23-41)59(56,57)51-47(55)37-14-18-42(19-15-37)54-30-28-53(29-31-54)33-38-8-6-7-11-45(38)36-12-16-39(48)17-13-36/h3-23,25-26,32,40,50H,24,27-31,33-34H2,1-2H3,(H,51,55)/t40-/m1/s1
InChIKeyVLRZOZNLSNQSSZ-RRHRGVEJSA-N
XLogP9.25
TPSA97.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.54
LogP ≤ 59.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-4-ethylphenyl]sulfonylbenzamide
CID 131976435
5-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]benzenesulfonyl fluoride
CID 131976395
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
CID 46228957
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[4-[methyl(propan-2-yl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
CID 77220669
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-[4-[[(2R)-4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
CID 67069329
4-[4-[[3-(4-chlorophenyl)-4-pyridinyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
CID 67069421
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
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-methyl-5-(trifluoromethyl)phenyl]sulfonylbenzamide
CID 131976429

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)ccc1N[C@H](CCN(C)c1ccncc1)CSc1ccccc1.
What is the InChIKey of 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?
The InChIKey is VLRZOZNLSNQSSZ-RRHRGVEJSA-N. The full InChI is InChI=1S/C47H49ClN6O3S2/c1-35-32-44(20-21-46(35)50-40(34-58-43-9-4-3-5-10-43)24-27-52(2)41-22-25-49-26-23-41)59(56,57)51-47(55)37-14-18-42(19-15-37)54-30-28-53(29-31-54)33-38-8-6-7-11-45(38)36-12-16-39(48)17-13-36/h3-23,25-26,32,40,50H,24,27-31,33-34H2,1-2H3,(H,51,55)/t40-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 845.54 g/mol, XLogP of 9.25, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 131975599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).