N-[4-[[(2R)-4-(dimethylamino)-2-methyl-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonyl-4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzamide

C44H51N5O3S2 — CID 131976336

IUPACN-[4-[[(2R)-4-(dimethylamino)-2-methyl-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonyl-4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzamide
SMILESCc1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccccc4)CC3)cc2)ccc1N[C@](C)(CCN(C)C)CSc1ccccc1
InChIInChI=1S/C44H51N5O3S2/c1-34-31-40(23-24-42(34)45-44(2,25-26-47(3)4)33-53-39-16-9-6-10-17-39)54(51,52)46-43(50)36-19-21-38(22-20-36)49-29-27-48(28-30-49)32-37-15-11-12-18-41(37)35-13-7-5-8-14-35/h5-24,31,45H,25-30,32-33H2,1-4H3,(H,46,50)/t44-/m1/s1
InChIKeyYGNSBEHLDQGVEW-USYZEHPZSA-N
MW762.06 g/mol
LogP8.02
Rot. Bonds15

About N-[4-[[(2R)-4-(dimethylamino)-2-methyl-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonyl-4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzamide

N-[4-[[(2R)-4-(dimethylamino)-2-methyl-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonyl-4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzamide (PubChem CID 131976336) has the molecular formula C44H51N5O3S2 and a molecular weight of 762.06 g/mol. Its IUPAC name is N-[4-[[(2R)-4-(dimethylamino)-2-methyl-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonyl-4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound NameN-[4-[[(2R)-4-(dimethylamino)-2-methyl-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonyl-4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzamide
PubChem CID131976336
Molecular FormulaC44H51N5O3S2
Molecular Weight762.06 g/mol
Exact Mass761.34
IUPAC NameN-[4-[[(2R)-4-(dimethylamino)-2-methyl-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonyl-4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzamide
SMILESCc1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccccc4)CC3)cc2)ccc1N[C@](C)(CCN(C)C)CSc1ccccc1
InChIInChI=1S/C44H51N5O3S2/c1-34-31-40(23-24-42(34)45-44(2,25-26-47(3)4)33-53-39-16-9-6-10-17-39)54(51,52)46-43(50)36-19-21-38(22-20-36)49-29-27-48(28-30-49)32-37-15-11-12-18-41(37)35-13-7-5-8-14-35/h5-24,31,45H,25-30,32-33H2,1-4H3,(H,46,50)/t44-/m1/s1
InChIKeyYGNSBEHLDQGVEW-USYZEHPZSA-N
XLogP8.02
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.06
LogP ≤ 58.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-[[(2R)-4-(dimethylamino)-2-methyl-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonyl-4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzamide 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-(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
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
N-[4-[[(2R)-1-(benzenesulfonyl)-5-(dimethylamino)pentan-2-yl]amino]-3-methylphenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 131976222
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)-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
N-[4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(4-methylsulfonylphenyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 52941663
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-aminophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
CID 163288307
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-[[(2R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylbenzamide
CID 131975564

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2R)-4-(dimethylamino)-2-methyl-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonyl-4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzamide?
The IUPAC name of N-[4-[[(2R)-4-(dimethylamino)-2-methyl-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonyl-4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzamide (CID 131976336) is N-[4-[[(2R)-4-(dimethylamino)-2-methyl-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonyl-4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzamide.
What is the SMILES notation for N-[4-[[(2R)-4-(dimethylamino)-2-methyl-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonyl-4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzamide?
The canonical SMILES for N-[4-[[(2R)-4-(dimethylamino)-2-methyl-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonyl-4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzamide is Cc1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccccc4)CC3)cc2)ccc1N[C@](C)(CCN(C)C)CSc1ccccc1.
What is the InChIKey of N-[4-[[(2R)-4-(dimethylamino)-2-methyl-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonyl-4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzamide?
The InChIKey is YGNSBEHLDQGVEW-USYZEHPZSA-N. The full InChI is InChI=1S/C44H51N5O3S2/c1-34-31-40(23-24-42(34)45-44(2,25-26-47(3)4)33-53-39-16-9-6-10-17-39)54(51,52)46-43(50)36-19-21-38(22-20-36)49-29-27-48(28-30-49)32-37-15-11-12-18-41(37)35-13-7-5-8-14-35/h5-24,31,45H,25-30,32-33H2,1-4H3,(H,46,50)/t44-/m1/s1.
What are the key properties of N-[4-[[(2R)-4-(dimethylamino)-2-methyl-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonyl-4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzamide?
N-[4-[[(2R)-4-(dimethylamino)-2-methyl-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonyl-4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzamide has a molecular weight of 762.06 g/mol, XLogP of 8.02, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2R)-4-(dimethylamino)-2-methyl-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonyl-4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 131976336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).