methyl N-[4-[4-(2,4-dichlorophenoxy)butanoylamino]phenyl]sulfonylcarbamate

C18H18Cl2N2O6S — CID 25120990

IUPACmethyl N-[4-[4-(2,4-dichlorophenoxy)butanoylamino]phenyl]sulfonylcarbamate
SMILESCOC(=O)NS(=O)(=O)c1ccc(NC(=O)CCCOc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C18H18Cl2N2O6S/c1-27-18(24)22-29(25,26)14-7-5-13(6-8-14)21-17(23)3-2-10-28-16-9-4-12(19)11-15(16)20/h4-9,11H,2-3,10H2,1H3,(H,21,23)(H,22,24)
InChIKeyPSKGSBYNWVFJBV-UHFFFAOYSA-N
MW461.32 g/mol
LogP3.84
Rot. Bonds8

About methyl N-[4-[4-(2,4-dichlorophenoxy)butanoylamino]phenyl]sulfonylcarbamate

methyl N-[4-[4-(2,4-dichlorophenoxy)butanoylamino]phenyl]sulfonylcarbamate (PubChem CID 25120990) has the molecular formula C18H18Cl2N2O6S and a molecular weight of 461.32 g/mol. Its IUPAC name is methyl N-[4-[4-(2,4-dichlorophenoxy)butanoylamino]phenyl]sulfonylcarbamate.

Molecular Properties

Compound Namemethyl N-[4-[4-(2,4-dichlorophenoxy)butanoylamino]phenyl]sulfonylcarbamate
PubChem CID25120990
Molecular FormulaC18H18Cl2N2O6S
Molecular Weight461.32 g/mol
Exact Mass460.03
IUPAC Namemethyl N-[4-[4-(2,4-dichlorophenoxy)butanoylamino]phenyl]sulfonylcarbamate
SMILESCOC(=O)NS(=O)(=O)c1ccc(NC(=O)CCCOc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C18H18Cl2N2O6S/c1-27-18(24)22-29(25,26)14-7-5-13(6-8-14)21-17(23)3-2-10-28-16-9-4-12(19)11-15(16)20/h4-9,11H,2-3,10H2,1H3,(H,21,23)(H,22,24)
InChIKeyPSKGSBYNWVFJBV-UHFFFAOYSA-N
XLogP3.84
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.32
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl N-[4-[4-(2,4-dichlorophenoxy)butanoylamino]phenyl]sulfonylcarbamate 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

4-(2,4-dichlorophenoxy)-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]butanamide
CID 3568718
4-(2,4-dichlorophenoxy)-N-(3,4-dimethoxyphenyl)butanamide
CID 2282471
N-[4-[bis(prop-2-enyl)sulfamoyl]phenyl]-4-(2,4-dichlorophenoxy)butanamide
CID 4777944
N-(6-chloro-3-pyridinyl)-4-(2,4-dichlorophenoxy)butanamide
CID 54787916
methyl N-[4-[[2-(5-chloro-2-methylphenoxy)acetyl]amino]phenyl]sulfonylcarbamate
CID 137373673
4-[4-(2,4-dichlorophenoxy)butanoylamino]-N-(2-methoxyethyl)benzamide
CID 17218213
N-[4-[4-(2,4-dichlorophenoxy)butanoylamino]phenyl]benzamide
CID 17235361
N-[4-[amino(cyclopentyl)sulfamoyl]phenyl]-4-(2,4-dichlorophenoxy)butanamide
CID 67990189
4-(2,4-dichlorophenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]butanamide
CID 3256034
4-(2,4-dichlorophenoxy)-N-(3,5-difluorophenyl)butanamide
CID 17271736
4-(2,4-dichlorophenoxy)-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]butanamide
CID 32943275
4-(2,4-dichlorophenoxy)-N-[3-(propanoylamino)phenyl]butanamide
CID 17188242

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[4-(2,4-dichlorophenoxy)butanoylamino]phenyl]sulfonylcarbamate?
The IUPAC name of methyl N-[4-[4-(2,4-dichlorophenoxy)butanoylamino]phenyl]sulfonylcarbamate (CID 25120990) is methyl N-[4-[4-(2,4-dichlorophenoxy)butanoylamino]phenyl]sulfonylcarbamate.
What is the SMILES notation for methyl N-[4-[4-(2,4-dichlorophenoxy)butanoylamino]phenyl]sulfonylcarbamate?
The canonical SMILES for methyl N-[4-[4-(2,4-dichlorophenoxy)butanoylamino]phenyl]sulfonylcarbamate is COC(=O)NS(=O)(=O)c1ccc(NC(=O)CCCOc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of methyl N-[4-[4-(2,4-dichlorophenoxy)butanoylamino]phenyl]sulfonylcarbamate?
The InChIKey is PSKGSBYNWVFJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2O6S/c1-27-18(24)22-29(25,26)14-7-5-13(6-8-14)21-17(23)3-2-10-28-16-9-4-12(19)11-15(16)20/h4-9,11H,2-3,10H2,1H3,(H,21,23)(H,22,24).
What are the key properties of methyl N-[4-[4-(2,4-dichlorophenoxy)butanoylamino]phenyl]sulfonylcarbamate?
methyl N-[4-[4-(2,4-dichlorophenoxy)butanoylamino]phenyl]sulfonylcarbamate has a molecular weight of 461.32 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[4-(2,4-dichlorophenoxy)butanoylamino]phenyl]sulfonylcarbamate is sourced from PubChem (CID 25120990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).