3-chloro-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

C22H27Cl2N3OS — CID 134548740

IUPAC3-chloro-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCCSc1ccc(Cl)cc1CNC(=O)c1ccc(CN2CCN(C)CC2)c(Cl)c1
InChIInChI=1S/C22H27Cl2N3OS/c1-3-29-21-7-6-19(23)12-18(21)14-25-22(28)16-4-5-17(20(24)13-16)15-27-10-8-26(2)9-11-27/h4-7,12-13H,3,8-11,14-15H2,1-2H3,(H,25,28)
InChIKeyDDWYXDRIDCWNHO-UHFFFAOYSA-N
MW452.45 g/mol
LogP4.78
Rot. Bonds7

About 3-chloro-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

3-chloro-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (PubChem CID 134548740) has the molecular formula C22H27Cl2N3OS and a molecular weight of 452.45 g/mol. Its IUPAC name is 3-chloro-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
PubChem CID134548740
Molecular FormulaC22H27Cl2N3OS
Molecular Weight452.45 g/mol
Exact Mass451.13
IUPAC Name3-chloro-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCCSc1ccc(Cl)cc1CNC(=O)c1ccc(CN2CCN(C)CC2)c(Cl)c1
InChIInChI=1S/C22H27Cl2N3OS/c1-3-29-21-7-6-19(23)12-18(21)14-25-22(28)16-4-5-17(20(24)13-16)15-27-10-8-26(2)9-11-27/h4-7,12-13H,3,8-11,14-15H2,1-2H3,(H,25,28)
InChIKeyDDWYXDRIDCWNHO-UHFFFAOYSA-N
XLogP4.78
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-chloro-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]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

3-chloro-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzamide
CID 134548555
3-chloro-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-5-methyl-4-(piperidin-1-ylmethyl)benzamide
CID 134548571
N-[2-(2,4-dichlorophenyl)ethyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 112838213
N-[(2,4-dichlorophenyl)methyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 8896722
N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethoxy)benzamide
CID 134548727
3-amino-N-ethyl-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 82167851
N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-3-piperazin-1-yl-5-(trifluoromethyl)benzamide
CID 134548383
4-[[(3S)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-3-bromo-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethyl)benzamide
CID 134548497
3-chloro-N'-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]benzenecarboximidamide
CID 102666772
N-[(2,4-dichlorophenyl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine
CID 60701467
4-bromo-3-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide
CID 80965947
N-[(2,4-dichlorophenyl)methyl]-1-(2-ethoxyethyl)-6-oxopyridine-3-carboxamide
CID 45487786

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The IUPAC name of 3-chloro-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (CID 134548740) is 3-chloro-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.
What is the SMILES notation for 3-chloro-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The canonical SMILES for 3-chloro-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is CCSc1ccc(Cl)cc1CNC(=O)c1ccc(CN2CCN(C)CC2)c(Cl)c1.
What is the InChIKey of 3-chloro-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The InChIKey is DDWYXDRIDCWNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2N3OS/c1-3-29-21-7-6-19(23)12-18(21)14-25-22(28)16-4-5-17(20(24)13-16)15-27-10-8-26(2)9-11-27/h4-7,12-13H,3,8-11,14-15H2,1-2H3,(H,25,28).
What are the key properties of 3-chloro-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
3-chloro-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide has a molecular weight of 452.45 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 134548740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).