2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide

C29H36N2O6S2 — CID 43897443

IUPAC2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
SMILESCCOc1ccc(N(CC(=O)NCCCSCc2ccc(C)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C29H36N2O6S2/c1-5-37-25-13-11-24(12-14-25)31(39(33,34)26-15-16-27(35-3)28(19-26)36-4)20-29(32)30-17-6-18-38-21-23-9-7-22(2)8-10-23/h7-16,19H,5-6,17-18,20-21H2,1-4H3,(H,30,32)
InChIKeyVMVPJRAGSHSQPS-UHFFFAOYSA-N
MW572.75 g/mol
LogP5.05
Rot. Bonds15

About 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide

2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide (PubChem CID 43897443) has the molecular formula C29H36N2O6S2 and a molecular weight of 572.75 g/mol. Its IUPAC name is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide.

Molecular Properties

Compound Name2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
PubChem CID43897443
Molecular FormulaC29H36N2O6S2
Molecular Weight572.75 g/mol
Exact Mass572.20
IUPAC Name2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
SMILESCCOc1ccc(N(CC(=O)NCCCSCc2ccc(C)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C29H36N2O6S2/c1-5-37-25-13-11-24(12-14-25)31(39(33,34)26-15-16-27(35-3)28(19-26)36-4)20-29(32)30-17-6-18-38-21-23-9-7-22(2)8-10-23/h7-16,19H,5-6,17-18,20-21H2,1-4H3,(H,30,32)
InChIKeyVMVPJRAGSHSQPS-UHFFFAOYSA-N
XLogP5.05
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.75
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 43897442
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 43898155
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
CID 43898160
2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
CID 43898977
N-[3-(4-chlorophenyl)sulfanylpropyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide
CID 43897436
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 126172607
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 51345054
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide
CID 126031798
2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30212775
2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 43896698
2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-methoxyphenyl)propyl]acetamide
CID 30215078
N-(3-benzylsulfanylpropyl)-2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetamide
CID 43897203

Frequently Asked Questions

What is the IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide?
The IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide (CID 43897443) is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide.
What is the SMILES notation for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide?
The canonical SMILES for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide is CCOc1ccc(N(CC(=O)NCCCSCc2ccc(C)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide?
The InChIKey is VMVPJRAGSHSQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O6S2/c1-5-37-25-13-11-24(12-14-25)31(39(33,34)26-15-16-27(35-3)28(19-26)36-4)20-29(32)30-17-6-18-38-21-23-9-7-22(2)8-10-23/h7-16,19H,5-6,17-18,20-21H2,1-4H3,(H,30,32).
What are the key properties of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide?
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide has a molecular weight of 572.75 g/mol, XLogP of 5.05, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide is sourced from PubChem (CID 43897443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).