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

C44H50ClN5O5S2 — CID 131976222

IUPACN-[4-[[(2R)-1-(benzenesulfonyl)-5-(dimethylamino)pentan-2-yl]amino]-3-methylphenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide
SMILESCc1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)ccc1N[C@H](CCCN(C)C)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C44H50ClN5O5S2/c1-33-30-41(23-24-43(33)46-38(11-9-25-48(2)3)32-56(52,53)40-12-5-4-6-13-40)57(54,55)47-44(51)35-17-21-39(22-18-35)50-28-26-49(27-29-50)31-36-10-7-8-14-42(36)34-15-19-37(45)20-16-34/h4-8,10,12-24,30,38,46H,9,11,25-29,31-32H2,1-3H3,(H,47,51)/t38-/m1/s1
InChIKeyDBDDQVUYJOSLCD-KXQOOQHDSA-N
MW828.50 g/mol
LogP7.35
Rot. Bonds16

About 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

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 (PubChem CID 131976222) has the molecular formula C44H50ClN5O5S2 and a molecular weight of 828.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[4-[[(2R)-1-(benzenesulfonyl)-5-(dimethylamino)pentan-2-yl]amino]-3-methylphenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide
PubChem CID131976222
Molecular FormulaC44H50ClN5O5S2
Molecular Weight828.50 g/mol
Exact Mass827.29
IUPAC NameN-[4-[[(2R)-1-(benzenesulfonyl)-5-(dimethylamino)pentan-2-yl]amino]-3-methylphenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide
SMILESCc1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)ccc1N[C@H](CCCN(C)C)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C44H50ClN5O5S2/c1-33-30-41(23-24-43(33)46-38(11-9-25-48(2)3)32-56(52,53)40-12-5-4-6-13-40)57(54,55)47-44(51)35-17-21-39(22-18-35)50-28-26-49(27-29-50)31-36-10-7-8-14-42(36)34-15-19-37(45)20-16-34/h4-8,10,12-24,30,38,46H,9,11,25-29,31-32H2,1-3H3,(H,47,51)/t38-/m1/s1
InChIKeyDBDDQVUYJOSLCD-KXQOOQHDSA-N
XLogP7.35
TPSA119.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.50
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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
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
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
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-(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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)ccc1N[C@H](CCCN(C)C)CS(=O)(=O)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is DBDDQVUYJOSLCD-KXQOOQHDSA-N. The full InChI is InChI=1S/C44H50ClN5O5S2/c1-33-30-41(23-24-43(33)46-38(11-9-25-48(2)3)32-56(52,53)40-12-5-4-6-13-40)57(54,55)47-44(51)35-17-21-39(22-18-35)50-28-26-49(27-29-50)31-36-10-7-8-14-42(36)34-15-19-37(45)20-16-34/h4-8,10,12-24,30,38,46H,9,11,25-29,31-32H2,1-3H3,(H,47,51)/t38-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 828.50 g/mol, XLogP of 7.35, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 131976222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).