2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-(3-phenylsulfanylpropyl)acetamide

C24H25ClN2O4S2 — CID 30206000

IUPAC2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-(3-phenylsulfanylpropyl)acetamide
SMILESCOc1ccc(Cl)cc1N(CC(=O)NCCCSc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H25ClN2O4S2/c1-31-23-14-13-19(25)17-22(23)27(33(29,30)21-11-6-3-7-12-21)18-24(28)26-15-8-16-32-20-9-4-2-5-10-20/h2-7,9-14,17H,8,15-16,18H2,1H3,(H,26,28)
InChIKeyWURVMNYHPRWLEX-UHFFFAOYSA-N
MW505.06 g/mol
LogP4.84
Rot. Bonds11

About 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-(3-phenylsulfanylpropyl)acetamide

2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-(3-phenylsulfanylpropyl)acetamide (PubChem CID 30206000) has the molecular formula C24H25ClN2O4S2 and a molecular weight of 505.06 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-(3-phenylsulfanylpropyl)acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-(3-phenylsulfanylpropyl)acetamide
PubChem CID30206000
Molecular FormulaC24H25ClN2O4S2
Molecular Weight505.06 g/mol
Exact Mass504.09
IUPAC Name2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-(3-phenylsulfanylpropyl)acetamide
SMILESCOc1ccc(Cl)cc1N(CC(=O)NCCCSc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H25ClN2O4S2/c1-31-23-14-13-19(25)17-22(23)27(33(29,30)21-11-6-3-7-12-21)18-24(28)26-15-8-16-32-20-9-4-2-5-10-20/h2-7,9-14,17H,8,15-16,18H2,1H3,(H,26,28)
InChIKeyWURVMNYHPRWLEX-UHFFFAOYSA-N
XLogP4.84
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.06
LogP ≤ 54.84
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

2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide
CID 30206008
2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(3-phenylsulfanylpropyl)acetamide
CID 43901187
2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
CID 30215375
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]acetamide
CID 2267443
2-(N-(4-chlorophenyl)sulfonylanilino)-N-(3-phenylsulfanylpropyl)acetamide
CID 30242190
2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-(3-phenylsulfanylpropyl)acetamide
CID 30215519
N-[3-(4-chlorophenyl)sulfanylpropyl]-2-(2,5-dimethoxy-N-methylsulfonylanilino)acetamide
CID 30220878
2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-(3-phenylsulfanylpropyl)acetamide
CID 30278169
N-[3-(4-chlorophenyl)sulfanylpropyl]-2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 30278199
2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-pentylacetamide
CID 126260091
2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]acetamide
CID 43896531
N-(3-benzylsulfanylpropyl)-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
CID 43898030

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-(3-phenylsulfanylpropyl)acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-(3-phenylsulfanylpropyl)acetamide (CID 30206000) is 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-(3-phenylsulfanylpropyl)acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-(3-phenylsulfanylpropyl)acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-(3-phenylsulfanylpropyl)acetamide is COc1ccc(Cl)cc1N(CC(=O)NCCCSc1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-(3-phenylsulfanylpropyl)acetamide?
The InChIKey is WURVMNYHPRWLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O4S2/c1-31-23-14-13-19(25)17-22(23)27(33(29,30)21-11-6-3-7-12-21)18-24(28)26-15-8-16-32-20-9-4-2-5-10-20/h2-7,9-14,17H,8,15-16,18H2,1H3,(H,26,28).
What are the key properties of 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-(3-phenylsulfanylpropyl)acetamide?
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-(3-phenylsulfanylpropyl)acetamide has a molecular weight of 505.06 g/mol, XLogP of 4.84, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-(3-phenylsulfanylpropyl)acetamide is sourced from PubChem (CID 30206000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).