4-[benzyl(methylsulfonyl)amino]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide

C24H24Cl2N2O3S2 — CID 28589608

IUPAC4-[benzyl(methylsulfonyl)amino]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide
SMILESCS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)NCCSCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C24H24Cl2N2O3S2/c1-33(30,31)28(16-18-5-3-2-4-6-18)21-10-8-20(9-11-21)24(29)27-13-14-32-17-19-7-12-22(25)23(26)15-19/h2-12,15H,13-14,16-17H2,1H3,(H,27,29)
InChIKeyIUNKPPBNJJFLLK-UHFFFAOYSA-N
MW523.51 g/mol
LogP5.62
Rot. Bonds10

About 4-[benzyl(methylsulfonyl)amino]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide

4-[benzyl(methylsulfonyl)amino]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide (PubChem CID 28589608) has the molecular formula C24H24Cl2N2O3S2 and a molecular weight of 523.51 g/mol. Its IUPAC name is 4-[benzyl(methylsulfonyl)amino]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide.

Molecular Properties

Compound Name4-[benzyl(methylsulfonyl)amino]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide
PubChem CID28589608
Molecular FormulaC24H24Cl2N2O3S2
Molecular Weight523.51 g/mol
Exact Mass522.06
IUPAC Name4-[benzyl(methylsulfonyl)amino]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide
SMILESCS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)NCCSCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C24H24Cl2N2O3S2/c1-33(30,31)28(16-18-5-3-2-4-6-18)21-10-8-20(9-11-21)24(29)27-13-14-32-17-19-7-12-22(25)23(26)15-19/h2-12,15H,13-14,16-17H2,1H3,(H,27,29)
InChIKeyIUNKPPBNJJFLLK-UHFFFAOYSA-N
XLogP5.62
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.51
LogP ≤ 55.62
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-bromo-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide
CID 2286732
4-[benzyl(methylsulfonyl)amino]-N-[(2-chlorophenyl)methyl]benzamide
CID 1295557
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide
CID 43922683
N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide
CID 5047767
N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3-ethoxy-N-methylsulfonylanilino)acetamide
CID 30266562
N-[(2-chlorophenyl)methyl]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide
CID 1210619
N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-[(4-methylphenyl)sulfanylmethyl]benzamide
CID 126414923
N-(2-benzylsulfanylethyl)-4-[(4-chlorophenyl)sulfonyl-methylamino]benzamide
CID 5025403
4-[(3,4-dichloro-N-methylsulfonylanilino)methyl]-N-[2-(4-propylphenoxy)ethyl]benzamide
CID 100500616
N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-iodobenzamide
CID 100513186
4-[benzyl(methylsulfonyl)amino]-N-[2-chloro-5-(trifluoromethyl)phenyl]benzamide
CID 126143258
N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide
CID 99954898

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(methylsulfonyl)amino]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide?
The IUPAC name of 4-[benzyl(methylsulfonyl)amino]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide (CID 28589608) is 4-[benzyl(methylsulfonyl)amino]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide.
What is the SMILES notation for 4-[benzyl(methylsulfonyl)amino]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide?
The canonical SMILES for 4-[benzyl(methylsulfonyl)amino]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide is CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)NCCSCc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 4-[benzyl(methylsulfonyl)amino]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide?
The InChIKey is IUNKPPBNJJFLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N2O3S2/c1-33(30,31)28(16-18-5-3-2-4-6-18)21-10-8-20(9-11-21)24(29)27-13-14-32-17-19-7-12-22(25)23(26)15-19/h2-12,15H,13-14,16-17H2,1H3,(H,27,29).
What are the key properties of 4-[benzyl(methylsulfonyl)amino]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide?
4-[benzyl(methylsulfonyl)amino]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide has a molecular weight of 523.51 g/mol, XLogP of 5.62, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl(methylsulfonyl)amino]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide is sourced from PubChem (CID 28589608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).