4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[1-[(3R)-1-(dimethylamino)-5-phenylsulfanylpentan-3-yl]benzimidazol-5-yl]sulfonylbenzamide

C44H47ClN6O3S2 — CID 131975482

IUPAC4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[1-[(3R)-1-(dimethylamino)-5-phenylsulfanylpentan-3-yl]benzimidazol-5-yl]sulfonylbenzamide
SMILESCN(C)CC[C@H](CCSc1ccccc1)n1cnc2cc(S(=O)(=O)NC(=O)c3ccc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)cc3)ccc21
InChIInChI=1S/C44H47ClN6O3S2/c1-48(2)24-22-38(23-29-55-39-9-4-3-5-10-39)51-32-46-42-30-40(20-21-43(42)51)56(53,54)47-44(52)34-14-18-37(19-15-34)50-27-25-49(26-28-50)31-35-8-6-7-11-41(35)33-12-16-36(45)17-13-33/h3-21,30,32,38H,22-29,31H2,1-2H3,(H,47,52)/t38-/m1/s1
InChIKeyQZFGUZXZRVNZPQ-KXQOOQHDSA-N
MW807.49 g/mol
LogP8.47
Rot. Bonds15

About 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[1-[(3R)-1-(dimethylamino)-5-phenylsulfanylpentan-3-yl]benzimidazol-5-yl]sulfonylbenzamide

4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[1-[(3R)-1-(dimethylamino)-5-phenylsulfanylpentan-3-yl]benzimidazol-5-yl]sulfonylbenzamide (PubChem CID 131975482) has the molecular formula C44H47ClN6O3S2 and a molecular weight of 807.49 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[1-[(3R)-1-(dimethylamino)-5-phenylsulfanylpentan-3-yl]benzimidazol-5-yl]sulfonylbenzamide.

Molecular Properties

Compound Name4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[1-[(3R)-1-(dimethylamino)-5-phenylsulfanylpentan-3-yl]benzimidazol-5-yl]sulfonylbenzamide
PubChem CID131975482
Molecular FormulaC44H47ClN6O3S2
Molecular Weight807.49 g/mol
Exact Mass806.28
IUPAC Name4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[1-[(3R)-1-(dimethylamino)-5-phenylsulfanylpentan-3-yl]benzimidazol-5-yl]sulfonylbenzamide
SMILESCN(C)CC[C@H](CCSc1ccccc1)n1cnc2cc(S(=O)(=O)NC(=O)c3ccc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)cc3)ccc21
InChIInChI=1S/C44H47ClN6O3S2/c1-48(2)24-22-38(23-29-55-39-9-4-3-5-10-39)51-32-46-42-30-40(20-21-43(42)51)56(53,54)47-44(52)34-14-18-37(19-15-34)50-27-25-49(26-28-50)31-35-8-6-7-11-41(35)33-12-16-36(45)17-13-33/h3-21,30,32,38H,22-29,31H2,1-2H3,(H,47,52)/t38-/m1/s1
InChIKeyQZFGUZXZRVNZPQ-KXQOOQHDSA-N
XLogP8.47
TPSA90.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.49
LogP ≤ 58.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[1-[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]benzimidazol-5-yl]sulfonylbenzamide
CID 54575854
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-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-methyl-5-(trifluoromethyl)phenyl]sulfonylbenzamide
CID 131976429
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)-1-[2-(dimethylamino)ethoxy]-3-phenylsulfanylpropan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
CID 54575125
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-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-1-[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]benzotriazole-5-sulfonamide
CID 67118620
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-[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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[1-[(3R)-1-(dimethylamino)-5-phenylsulfanylpentan-3-yl]benzimidazol-5-yl]sulfonylbenzamide?
The IUPAC name of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[1-[(3R)-1-(dimethylamino)-5-phenylsulfanylpentan-3-yl]benzimidazol-5-yl]sulfonylbenzamide (CID 131975482) is 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[1-[(3R)-1-(dimethylamino)-5-phenylsulfanylpentan-3-yl]benzimidazol-5-yl]sulfonylbenzamide.
What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[1-[(3R)-1-(dimethylamino)-5-phenylsulfanylpentan-3-yl]benzimidazol-5-yl]sulfonylbenzamide?
The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[1-[(3R)-1-(dimethylamino)-5-phenylsulfanylpentan-3-yl]benzimidazol-5-yl]sulfonylbenzamide is CN(C)CC[C@H](CCSc1ccccc1)n1cnc2cc(S(=O)(=O)NC(=O)c3ccc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)cc3)ccc21.
What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[1-[(3R)-1-(dimethylamino)-5-phenylsulfanylpentan-3-yl]benzimidazol-5-yl]sulfonylbenzamide?
The InChIKey is QZFGUZXZRVNZPQ-KXQOOQHDSA-N. The full InChI is InChI=1S/C44H47ClN6O3S2/c1-48(2)24-22-38(23-29-55-39-9-4-3-5-10-39)51-32-46-42-30-40(20-21-43(42)51)56(53,54)47-44(52)34-14-18-37(19-15-34)50-27-25-49(26-28-50)31-35-8-6-7-11-41(35)33-12-16-36(45)17-13-33/h3-21,30,32,38H,22-29,31H2,1-2H3,(H,47,52)/t38-/m1/s1.
What are the key properties of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[1-[(3R)-1-(dimethylamino)-5-phenylsulfanylpentan-3-yl]benzimidazol-5-yl]sulfonylbenzamide?
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[1-[(3R)-1-(dimethylamino)-5-phenylsulfanylpentan-3-yl]benzimidazol-5-yl]sulfonylbenzamide has a molecular weight of 807.49 g/mol, XLogP of 8.47, 15 rotatable bonds, 1 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-[1-[(3R)-1-(dimethylamino)-5-phenylsulfanylpentan-3-yl]benzimidazol-5-yl]sulfonylbenzamide is sourced from PubChem (CID 131975482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).