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

C24H33N3O3S2 — CID 43920805

IUPAC4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide
SMILESCCS(=O)(=O)N1CCN(Cc2ccc(C(=O)NCCSCc3ccc(C)cc3)cc2)CC1
InChIInChI=1S/C24H33N3O3S2/c1-3-32(29,30)27-15-13-26(14-16-27)18-21-8-10-23(11-9-21)24(28)25-12-17-31-19-22-6-4-20(2)5-7-22/h4-11H,3,12-19H2,1-2H3,(H,25,28)
InChIKeyINEGFLHIVYLHRV-UHFFFAOYSA-N
MW475.68 g/mol
LogP3.13
Rot. Bonds10

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

4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide (PubChem CID 43920805) has the molecular formula C24H33N3O3S2 and a molecular weight of 475.68 g/mol. Its IUPAC name is 4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide.

Molecular Properties

Compound Name4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide
PubChem CID43920805
Molecular FormulaC24H33N3O3S2
Molecular Weight475.68 g/mol
Exact Mass475.20
IUPAC Name4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide
SMILESCCS(=O)(=O)N1CCN(Cc2ccc(C(=O)NCCSCc3ccc(C)cc3)cc2)CC1
InChIInChI=1S/C24H33N3O3S2/c1-3-32(29,30)27-15-13-26(14-16-27)18-21-8-10-23(11-9-21)24(28)25-12-17-31-19-22-6-4-20(2)5-7-22/h4-11H,3,12-19H2,1-2H3,(H,25,28)
InChIKeyINEGFLHIVYLHRV-UHFFFAOYSA-N
XLogP3.13
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.68
LogP ≤ 53.13
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)sulfanylethyl]benzamide
CID 43920686
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-methylbenzamide
CID 7582460
N-(3-ethoxypropyl)-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43923977
4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-pentylbenzamide
CID 43924590
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43920928
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide
CID 43922683
4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-prop-2-enylbenzamide
CID 43918535
4-[(4-methylsulfonylpiperazin-1-yl)methyl]-N-propylbenzamide
CID 43924194
N-(2-methoxyethyl)-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43918870
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)methylsulfanyl]ethyl]benzamide?
The IUPAC name of 4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide (CID 43920805) is 4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide.
What is the SMILES notation for 4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide?
The canonical SMILES for 4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide is CCS(=O)(=O)N1CCN(Cc2ccc(C(=O)NCCSCc3ccc(C)cc3)cc2)CC1.
What is the InChIKey of 4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide?
The InChIKey is INEGFLHIVYLHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3S2/c1-3-32(29,30)27-15-13-26(14-16-27)18-21-8-10-23(11-9-21)24(28)25-12-17-31-19-22-6-4-20(2)5-7-22/h4-11H,3,12-19H2,1-2H3,(H,25,28).
What are the key properties of 4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide?
4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide has a molecular weight of 475.68 g/mol, XLogP of 3.13, 10 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)methylsulfanyl]ethyl]benzamide is sourced from PubChem (CID 43920805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).