4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[2-(4-methylphenyl)sulfanylethyl]benzamide

C23H31N3O3S2 — CID 43920686

IUPAC4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[2-(4-methylphenyl)sulfanylethyl]benzamide
SMILESCCS(=O)(=O)N1CCN(Cc2ccc(C(=O)NCCSc3ccc(C)cc3)cc2)CC1
InChIInChI=1S/C23H31N3O3S2/c1-3-31(28,29)26-15-13-25(14-16-26)18-20-6-8-21(9-7-20)23(27)24-12-17-30-22-10-4-19(2)5-11-22/h4-11H,3,12-18H2,1-2H3,(H,24,27)
InChIKeyPMLHYXBRXBPRMA-UHFFFAOYSA-N
MW461.65 g/mol
LogP2.98
Rot. Bonds9

About 4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[2-(4-methylphenyl)sulfanylethyl]benzamide

4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[2-(4-methylphenyl)sulfanylethyl]benzamide (PubChem CID 43920686) has the molecular formula C23H31N3O3S2 and a molecular weight of 461.65 g/mol. Its IUPAC name is 4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[2-(4-methylphenyl)sulfanylethyl]benzamide.

Molecular Properties

Compound Name4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[2-(4-methylphenyl)sulfanylethyl]benzamide
PubChem CID43920686
Molecular FormulaC23H31N3O3S2
Molecular Weight461.65 g/mol
Exact Mass461.18
IUPAC Name4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[2-(4-methylphenyl)sulfanylethyl]benzamide
SMILESCCS(=O)(=O)N1CCN(Cc2ccc(C(=O)NCCSc3ccc(C)cc3)cc2)CC1
InChIInChI=1S/C23H31N3O3S2/c1-3-31(28,29)26-15-13-25(14-16-26)18-20-6-8-21(9-7-20)23(27)24-12-17-30-22-10-4-19(2)5-11-22/h4-11H,3,12-18H2,1-2H3,(H,24,27)
InChIKeyPMLHYXBRXBPRMA-UHFFFAOYSA-N
XLogP2.98
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.65
LogP ≤ 52.98
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

4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide
CID 43920805
N-[2-(4-chlorophenyl)sulfanylethyl]-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43920725
N-[2-(4-methylphenyl)sulfanylethyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide
CID 92675752
N-(3-ethoxypropyl)-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43923977
N-(2-methoxyethyl)-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43918870
4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-pentylbenzamide
CID 43924590
4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-prop-2-enylbenzamide
CID 43918535
4-[(4-methylsulfonylpiperazin-1-yl)methyl]-N-propylbenzamide
CID 43924194
N-[2-(4-methylphenyl)sulfanylethyl]-4-(methylsulfamoyl)benzamide
CID 51219213
N-ethyl-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43918377
4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(3-methylphenyl)benzamide
CID 43919042
2-[[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzoyl]amino]-N-propylbenzamide
CID 38097121

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[2-(4-methylphenyl)sulfanylethyl]benzamide?
The IUPAC name of 4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[2-(4-methylphenyl)sulfanylethyl]benzamide (CID 43920686) is 4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[2-(4-methylphenyl)sulfanylethyl]benzamide.
What is the SMILES notation for 4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[2-(4-methylphenyl)sulfanylethyl]benzamide?
The canonical SMILES for 4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[2-(4-methylphenyl)sulfanylethyl]benzamide is CCS(=O)(=O)N1CCN(Cc2ccc(C(=O)NCCSc3ccc(C)cc3)cc2)CC1.
What is the InChIKey of 4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[2-(4-methylphenyl)sulfanylethyl]benzamide?
The InChIKey is PMLHYXBRXBPRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S2/c1-3-31(28,29)26-15-13-25(14-16-26)18-20-6-8-21(9-7-20)23(27)24-12-17-30-22-10-4-19(2)5-11-22/h4-11H,3,12-18H2,1-2H3,(H,24,27).
What are the key properties of 4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[2-(4-methylphenyl)sulfanylethyl]benzamide?
4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[2-(4-methylphenyl)sulfanylethyl]benzamide has a molecular weight of 461.65 g/mol, XLogP of 2.98, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[2-(4-methylphenyl)sulfanylethyl]benzamide is sourced from PubChem (CID 43920686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).