N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide

C19H22Cl2N2O3S3 — CID 100718307

IUPACN-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide
SMILESCSc1ccc(S(=O)(=O)N(C)CC(=O)NCCSCc2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C19H22Cl2N2O3S3/c1-23(29(25,26)15-8-6-14(27-2)7-9-15)12-19(24)22-10-11-28-13-16-17(20)4-3-5-18(16)21/h3-9H,10-13H2,1-2H3,(H,22,24)
InChIKeyVQXBVFALLNMPNO-UHFFFAOYSA-N
MW493.50 g/mol
LogP4.39
Rot. Bonds10

About N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide

N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide (PubChem CID 100718307) has the molecular formula C19H22Cl2N2O3S3 and a molecular weight of 493.50 g/mol. Its IUPAC name is N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide.

Molecular Properties

Compound NameN-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide
PubChem CID100718307
Molecular FormulaC19H22Cl2N2O3S3
Molecular Weight493.50 g/mol
Exact Mass492.02
IUPAC NameN-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide
SMILESCSc1ccc(S(=O)(=O)N(C)CC(=O)NCCSCc2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C19H22Cl2N2O3S3/c1-23(29(25,26)15-8-6-14(27-2)7-9-15)12-19(24)22-10-11-28-13-16-17(20)4-3-5-18(16)21/h3-9H,10-13H2,1-2H3,(H,22,24)
InChIKeyVQXBVFALLNMPNO-UHFFFAOYSA-N
XLogP4.39
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.50
LogP ≤ 54.39
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-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 4001099
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126032027
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 51344983
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126031772
2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide
CID 126034452
2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide
CID 126031675
2-[N-(benzenesulfonyl)-3-methylanilino]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide
CID 126031649
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide
CID 126030474
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126031312
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126034633
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2-fluoro-N-methylsulfonylanilino)acetamide
CID 126033516
2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide
CID 126033153

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide?
The IUPAC name of N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide (CID 100718307) is N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide.
What is the SMILES notation for N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide?
The canonical SMILES for N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide is CSc1ccc(S(=O)(=O)N(C)CC(=O)NCCSCc2c(Cl)cccc2Cl)cc1.
What is the InChIKey of N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide?
The InChIKey is VQXBVFALLNMPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2N2O3S3/c1-23(29(25,26)15-8-6-14(27-2)7-9-15)12-19(24)22-10-11-28-13-16-17(20)4-3-5-18(16)21/h3-9H,10-13H2,1-2H3,(H,22,24).
What are the key properties of N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide?
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide has a molecular weight of 493.50 g/mol, XLogP of 4.39, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide is sourced from PubChem (CID 100718307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).