N-(2-benzylsulfanylethyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetamide

C27H32N2O7S2 — CID 126191223

IUPACN-(2-benzylsulfanylethyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetamide
SMILESCOc1ccc(OC)c(N(CC(=O)NCCSCc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C27H32N2O7S2/c1-33-21-10-12-24(34-2)23(16-21)29(38(31,32)22-11-13-25(35-3)26(17-22)36-4)18-27(30)28-14-15-37-19-20-8-6-5-7-9-20/h5-13,16-17H,14-15,18-19H2,1-4H3,(H,28,30)
InChIKeyZLWVRWZJUQTKHG-UHFFFAOYSA-N
MW560.69 g/mol
LogP3.97
Rot. Bonds14

About N-(2-benzylsulfanylethyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetamide

N-(2-benzylsulfanylethyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetamide (PubChem CID 126191223) has the molecular formula C27H32N2O7S2 and a molecular weight of 560.69 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetamide.

Molecular Properties

Compound NameN-(2-benzylsulfanylethyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetamide
PubChem CID126191223
Molecular FormulaC27H32N2O7S2
Molecular Weight560.69 g/mol
Exact Mass560.17
IUPAC NameN-(2-benzylsulfanylethyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetamide
SMILESCOc1ccc(OC)c(N(CC(=O)NCCSCc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C27H32N2O7S2/c1-33-21-10-12-24(34-2)23(16-21)29(38(31,32)22-11-13-25(35-3)26(17-22)36-4)18-27(30)28-14-15-37-19-20-8-6-5-7-9-20/h5-13,16-17H,14-15,18-19H2,1-4H3,(H,28,30)
InChIKeyZLWVRWZJUQTKHG-UHFFFAOYSA-N
XLogP3.97
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.69
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-(2-benzylsulfanylethyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 126172607
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 126177944
N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetamide
CID 43898277
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide
CID 126184429
2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide
CID 3962590
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(4-methoxyphenyl)methyl]acetamide
CID 53279863
N-(2-benzylsulfanylethyl)-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 51345114
N-(2-benzylsulfanylethyl)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetamide
CID 2292014
N-(3-benzylsulfanylpropyl)-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
CID 43898030
2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[3-(3-methoxyphenyl)propyl]acetamide
CID 30204003
N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 43897758
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide
CID 126172296

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanylethyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetamide?
The IUPAC name of N-(2-benzylsulfanylethyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetamide (CID 126191223) is N-(2-benzylsulfanylethyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetamide.
What is the SMILES notation for N-(2-benzylsulfanylethyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetamide?
The canonical SMILES for N-(2-benzylsulfanylethyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetamide is COc1ccc(OC)c(N(CC(=O)NCCSCc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1.
What is the InChIKey of N-(2-benzylsulfanylethyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetamide?
The InChIKey is ZLWVRWZJUQTKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O7S2/c1-33-21-10-12-24(34-2)23(16-21)29(38(31,32)22-11-13-25(35-3)26(17-22)36-4)18-27(30)28-14-15-37-19-20-8-6-5-7-9-20/h5-13,16-17H,14-15,18-19H2,1-4H3,(H,28,30).
What are the key properties of N-(2-benzylsulfanylethyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetamide?
N-(2-benzylsulfanylethyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetamide has a molecular weight of 560.69 g/mol, XLogP of 3.97, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanylethyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetamide is sourced from PubChem (CID 126191223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).