N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide

C22H28ClN3O3S2 — CID 43920928

IUPACN-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
SMILESCS(=O)(=O)N1CCN(Cc2cccc(C(=O)NCCSCc3ccc(Cl)cc3)c2)CC1
InChIInChI=1S/C22H28ClN3O3S2/c1-31(28,29)26-12-10-25(11-13-26)16-19-3-2-4-20(15-19)22(27)24-9-14-30-17-18-5-7-21(23)8-6-18/h2-8,15H,9-14,16-17H2,1H3,(H,24,27)
InChIKeyXZXVGLBPVIBYPX-UHFFFAOYSA-N
MW482.07 g/mol
LogP3.08
Rot. Bonds9

About N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide

N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide (PubChem CID 43920928) has the molecular formula C22H28ClN3O3S2 and a molecular weight of 482.07 g/mol. Its IUPAC name is N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
PubChem CID43920928
Molecular FormulaC22H28ClN3O3S2
Molecular Weight482.07 g/mol
Exact Mass481.13
IUPAC NameN-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
SMILESCS(=O)(=O)N1CCN(Cc2cccc(C(=O)NCCSCc3ccc(Cl)cc3)c2)CC1
InChIInChI=1S/C22H28ClN3O3S2/c1-31(28,29)26-12-10-25(11-13-26)16-19-3-2-4-20(15-19)22(27)24-9-14-30-17-18-5-7-21(23)8-6-18/h2-8,15H,9-14,16-17H2,1H3,(H,24,27)
InChIKeyXZXVGLBPVIBYPX-UHFFFAOYSA-N
XLogP3.08
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.07
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-chlorophenyl)sulfanylethyl]-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43920725
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]benzamide
CID 43920850
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-3-(morpholin-4-ylmethyl)benzamide
CID 46772184
N-[2-(cyclohexen-1-yl)ethyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43922830
N-[(2-chlorophenyl)methyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43924169
4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide
CID 43920805
3-[(4-methylsulfonylpiperazin-1-yl)methyl]-N-(pyridin-4-ylmethyl)benzamide
CID 43921921
N-[(4-chlorophenyl)methyl]-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43920971
N-(3-imidazol-1-ylpropyl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 38103746
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide
CID 43922683
4-[(4-methylsulfonylpiperazin-1-yl)methyl]-N-propylbenzamide
CID 43924194
N-(2,4-dimethylpentan-3-yl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43921351

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide?
The IUPAC name of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide (CID 43920928) is N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide.
What is the SMILES notation for N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide?
The canonical SMILES for N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide is CS(=O)(=O)N1CCN(Cc2cccc(C(=O)NCCSCc3ccc(Cl)cc3)c2)CC1.
What is the InChIKey of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide?
The InChIKey is XZXVGLBPVIBYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O3S2/c1-31(28,29)26-12-10-25(11-13-26)16-19-3-2-4-20(15-19)22(27)24-9-14-30-17-18-5-7-21(23)8-6-18/h2-8,15H,9-14,16-17H2,1H3,(H,24,27).
What are the key properties of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide?
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide has a molecular weight of 482.07 g/mol, XLogP of 3.08, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 43920928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).