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

C43H45ClN6O3S2 — CID 54575854

IUPAC4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[1-[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]benzimidazol-5-yl]sulfonylbenzamide
SMILESCN(C)CC[C@H](CSc1ccccc1)n1cnc2cc(S(=O)(=O)NC(=O)c3ccc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)cc3)ccc21
InChIInChI=1S/C43H45ClN6O3S2/c1-47(2)23-22-37(30-54-38-9-4-3-5-10-38)50-31-45-41-28-39(20-21-42(41)50)55(52,53)46-43(51)33-14-18-36(19-15-33)49-26-24-48(25-27-49)29-34-8-6-7-11-40(34)32-12-16-35(44)17-13-32/h3-21,28,31,37H,22-27,29-30H2,1-2H3,(H,46,51)/t37-/m1/s1
InChIKeyZNOPHVCRZHBXEY-DIPNUNPCSA-N
MW793.46 g/mol
LogP8.08
Rot. Bonds14

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

4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[1-[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]benzimidazol-5-yl]sulfonylbenzamide (PubChem CID 54575854) has the molecular formula C43H45ClN6O3S2 and a molecular weight of 793.46 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[1-[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]benzimidazol-5-yl]sulfonylbenzamide.

Molecular Properties

Compound Name4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[1-[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]benzimidazol-5-yl]sulfonylbenzamide
PubChem CID54575854
Molecular FormulaC43H45ClN6O3S2
Molecular Weight793.46 g/mol
Exact Mass792.27
IUPAC Name4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[1-[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]benzimidazol-5-yl]sulfonylbenzamide
SMILESCN(C)CC[C@H](CSc1ccccc1)n1cnc2cc(S(=O)(=O)NC(=O)c3ccc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)cc3)ccc21
InChIInChI=1S/C43H45ClN6O3S2/c1-47(2)23-22-37(30-54-38-9-4-3-5-10-38)50-31-45-41-28-39(20-21-42(41)50)55(52,53)46-43(51)33-14-18-36(19-15-33)49-26-24-48(25-27-49)29-34-8-6-7-11-40(34)32-12-16-35(44)17-13-32/h3-21,28,31,37H,22-27,29-30H2,1-2H3,(H,46,51)/t37-/m1/s1
InChIKeyZNOPHVCRZHBXEY-DIPNUNPCSA-N
XLogP8.08
TPSA90.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.46
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[1-[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]benzimidazol-5-yl]sulfonylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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-[[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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[1-[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]benzimidazol-5-yl]sulfonylbenzamide?
The IUPAC name of 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) is 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[1-[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]benzimidazol-5-yl]sulfonylbenzamide.
What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[1-[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]benzimidazol-5-yl]sulfonylbenzamide?
The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[1-[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]benzimidazol-5-yl]sulfonylbenzamide is CN(C)CC[C@H](CSc1ccccc1)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-[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]benzimidazol-5-yl]sulfonylbenzamide?
The InChIKey is ZNOPHVCRZHBXEY-DIPNUNPCSA-N. The full InChI is InChI=1S/C43H45ClN6O3S2/c1-47(2)23-22-37(30-54-38-9-4-3-5-10-38)50-31-45-41-28-39(20-21-42(41)50)55(52,53)46-43(51)33-14-18-36(19-15-33)49-26-24-48(25-27-49)29-34-8-6-7-11-40(34)32-12-16-35(44)17-13-32/h3-21,28,31,37H,22-27,29-30H2,1-2H3,(H,46,51)/t37-/m1/s1.
What are the key properties of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[1-[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]benzimidazol-5-yl]sulfonylbenzamide?
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[1-[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]benzimidazol-5-yl]sulfonylbenzamide has a molecular weight of 793.46 g/mol, XLogP of 8.08, 14 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-[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]benzimidazol-5-yl]sulfonylbenzamide is sourced from PubChem (CID 54575854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).