N-[2-(4-methylphenyl)sulfanylethyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide

C22H28N2O3S2 — CID 92675752

IUPACN-[2-(4-methylphenyl)sulfanylethyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide
SMILESCc1ccc(SCCNC(=O)c2ccc(CS(=O)(=O)N3CCCCC3)cc2)cc1
InChIInChI=1S/C22H28N2O3S2/c1-18-5-11-21(12-6-18)28-16-13-23-22(25)20-9-7-19(8-10-20)17-29(26,27)24-14-3-2-4-15-24/h5-12H,2-4,13-17H2,1H3,(H,23,25)
InChIKeyKLCPKZUORPGMJC-UHFFFAOYSA-N
MW432.61 g/mol
LogP3.83
Rot. Bonds8

About N-[2-(4-methylphenyl)sulfanylethyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide

N-[2-(4-methylphenyl)sulfanylethyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide (PubChem CID 92675752) has the molecular formula C22H28N2O3S2 and a molecular weight of 432.61 g/mol. Its IUPAC name is N-[2-(4-methylphenyl)sulfanylethyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide.

Molecular Properties

Compound NameN-[2-(4-methylphenyl)sulfanylethyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide
PubChem CID92675752
Molecular FormulaC22H28N2O3S2
Molecular Weight432.61 g/mol
Exact Mass432.15
IUPAC NameN-[2-(4-methylphenyl)sulfanylethyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide
SMILESCc1ccc(SCCNC(=O)c2ccc(CS(=O)(=O)N3CCCCC3)cc2)cc1
InChIInChI=1S/C22H28N2O3S2/c1-18-5-11-21(12-6-18)28-16-13-23-22(25)20-9-7-19(8-10-20)17-29(26,27)24-14-3-2-4-15-24/h5-12H,2-4,13-17H2,1H3,(H,23,25)
InChIKeyKLCPKZUORPGMJC-UHFFFAOYSA-N
XLogP3.83
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-tert-butylsulfanylethyl)-4-(piperidin-1-ylsulfonylmethyl)benzamide
CID 38004690
N-(2-cyclohexylsulfanylethyl)-4-(pyrrolidin-1-ylsulfonylmethyl)benzamide
CID 92676402
4-(piperidin-1-ylsulfonylmethyl)-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 28566921
N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide
CID 99954898
N-[2-(4-methylphenoxy)ethyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
CID 99969585
4-(piperidin-1-ylsulfonylmethyl)-N-propan-2-ylbenzamide
CID 53286074
N-[3-(azepan-1-yl)propyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
CID 99969584
N-[2-(4-methoxyphenyl)ethyl]-4-(pyrrolidin-1-ylsulfonylmethyl)benzamide
CID 99959532
N-[2-(4-methylphenyl)sulfanylethyl]-4-(methylsulfamoyl)benzamide
CID 51219213
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide
CID 43910248
4-methyl-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]benzamide
CID 30125482

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylphenyl)sulfanylethyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide?
The IUPAC name of N-[2-(4-methylphenyl)sulfanylethyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide (CID 92675752) is N-[2-(4-methylphenyl)sulfanylethyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide.
What is the SMILES notation for N-[2-(4-methylphenyl)sulfanylethyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide?
The canonical SMILES for N-[2-(4-methylphenyl)sulfanylethyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide is Cc1ccc(SCCNC(=O)c2ccc(CS(=O)(=O)N3CCCCC3)cc2)cc1.
What is the InChIKey of N-[2-(4-methylphenyl)sulfanylethyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide?
The InChIKey is KLCPKZUORPGMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S2/c1-18-5-11-21(12-6-18)28-16-13-23-22(25)20-9-7-19(8-10-20)17-29(26,27)24-14-3-2-4-15-24/h5-12H,2-4,13-17H2,1H3,(H,23,25).
What are the key properties of N-[2-(4-methylphenyl)sulfanylethyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide?
N-[2-(4-methylphenyl)sulfanylethyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide has a molecular weight of 432.61 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylphenyl)sulfanylethyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide is sourced from PubChem (CID 92675752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).