N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-[methyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide

C24H25ClN2O3S3 — CID 28591496

IUPACN-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-[methyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide
SMILESCSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCSCc3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C24H25ClN2O3S3/c1-27(33(29,30)23-13-11-22(31-2)12-14-23)21-9-5-19(6-10-21)24(28)26-15-16-32-17-18-3-7-20(25)8-4-18/h3-14H,15-17H2,1-2H3,(H,26,28)
InChIKeyOLAMLNZVZVHLEE-UHFFFAOYSA-N
MW521.13 g/mol
LogP5.55
Rot. Bonds10

About N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-[methyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide

N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-[methyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide (PubChem CID 28591496) has the molecular formula C24H25ClN2O3S3 and a molecular weight of 521.13 g/mol. Its IUPAC name is N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-[methyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-[methyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide
PubChem CID28591496
Molecular FormulaC24H25ClN2O3S3
Molecular Weight521.13 g/mol
Exact Mass520.07
IUPAC NameN-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-[methyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide
SMILESCSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCSCc3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C24H25ClN2O3S3/c1-27(33(29,30)23-13-11-22(31-2)12-14-23)21-9-5-19(6-10-21)24(28)26-15-16-32-17-18-3-7-20(25)8-4-18/h3-14H,15-17H2,1-2H3,(H,26,28)
InChIKeyOLAMLNZVZVHLEE-UHFFFAOYSA-N
XLogP5.55
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.13
LogP ≤ 55.55
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-benzylsulfanylethyl)-4-[(4-chlorophenyl)sulfonyl-methylamino]benzamide
CID 5025403
N-(4-chlorophenyl)-N-methyl-4-methylsulfanylbenzenesulfonamide
CID 100515884
4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide
CID 3512249
4-[methyl-(4-methylsulfanylphenyl)sulfonylamino]-N-prop-2-enylbenzamide
CID 28591458
N-[(4-chlorophenyl)methyl]-4-[methyl-(4-methylphenyl)sulfonylamino]benzamide
CID 26912045
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-methylbenzamide
CID 7582460
N-[2-(4-chlorophenyl)sulfanylethyl]-4-[methyl(methylsulfonyl)amino]benzamide
CID 2198136
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-(methanesulfonamido)benzamide
CID 3691237
4-[methyl-(4-methylphenyl)sulfonylamino]-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]benzamide
CID 126175134
2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 51344982
N-[2-(4-chlorophenyl)ethyl]-4-(dimethylsulfamoyl)benzamide
CID 2468773
4-(benzenesulfonamido)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]benzamide
CID 39548091

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-[methyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide?
The IUPAC name of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-[methyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide (CID 28591496) is N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-[methyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-[methyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide?
The canonical SMILES for N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-[methyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide is CSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCSCc3ccc(Cl)cc3)cc2)cc1.
What is the InChIKey of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-[methyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide?
The InChIKey is OLAMLNZVZVHLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O3S3/c1-27(33(29,30)23-13-11-22(31-2)12-14-23)21-9-5-19(6-10-21)24(28)26-15-16-32-17-18-3-7-20(25)8-4-18/h3-14H,15-17H2,1-2H3,(H,26,28).
What are the key properties of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-[methyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide?
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-[methyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide has a molecular weight of 521.13 g/mol, XLogP of 5.55, 10 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]-4-[methyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 28591496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).