N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide

C25H27ClN2O5S2 — CID 126184429

IUPACN-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2cccc(Cl)c2)c2ccccc2)cc1OC
InChIInChI=1S/C25H27ClN2O5S2/c1-32-23-12-11-22(16-24(23)33-2)35(30,31)28(21-9-4-3-5-10-21)17-25(29)27-13-14-34-18-19-7-6-8-20(26)15-19/h3-12,15-16H,13-14,17-18H2,1-2H3,(H,27,29)
InChIKeyGVTWSEIRVVWBQO-UHFFFAOYSA-N
MW535.09 g/mol
LogP4.60
Rot. Bonds12

About N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide

N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide (PubChem CID 126184429) has the molecular formula C25H27ClN2O5S2 and a molecular weight of 535.09 g/mol. Its IUPAC name is N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide
PubChem CID126184429
Molecular FormulaC25H27ClN2O5S2
Molecular Weight535.09 g/mol
Exact Mass534.10
IUPAC NameN-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2cccc(Cl)c2)c2ccccc2)cc1OC
InChIInChI=1S/C25H27ClN2O5S2/c1-32-23-12-11-22(16-24(23)33-2)35(30,31)28(21-9-4-3-5-10-21)17-25(29)27-13-14-34-18-19-7-6-8-20(26)15-19/h3-12,15-16H,13-14,17-18H2,1-2H3,(H,27,29)
InChIKeyGVTWSEIRVVWBQO-UHFFFAOYSA-N
XLogP4.60
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.09
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 43901241
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-methoxy-3-methylphenyl)sulfonylanilino)acetamide
CID 30263518
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide
CID 126172296
2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide
CID 43881464
N-(2-benzylsulfanylethyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetamide
CID 126191223
N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-methoxy-3-methylphenyl)sulfonylanilino)acetamide
CID 43899692
2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 43896698
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 51343407
N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 43897049
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 126177944
2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 43882120
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide
CID 126031798

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide (CID 126184429) is N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide is COc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2cccc(Cl)c2)c2ccccc2)cc1OC.
What is the InChIKey of N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide?
The InChIKey is GVTWSEIRVVWBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O5S2/c1-32-23-12-11-22(16-24(23)33-2)35(30,31)28(21-9-4-3-5-10-21)17-25(29)27-13-14-34-18-19-7-6-8-20(26)15-19/h3-12,15-16H,13-14,17-18H2,1-2H3,(H,27,29).
What are the key properties of N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide?
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide has a molecular weight of 535.09 g/mol, XLogP of 4.60, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 126184429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).