4-(2,4-dichlorophenoxy)-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]butanamide

C22H21Cl2N3O5S2 — CID 17171038

IUPAC4-(2,4-dichlorophenoxy)-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]butanamide
SMILESO=C(CCCOc1ccc(Cl)cc1Cl)NC(=S)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIInChI=1S/C22H21Cl2N3O5S2/c23-15-5-10-20(19(24)13-15)32-12-2-4-21(28)27-22(33)26-16-6-8-18(9-7-16)34(29,30)25-14-17-3-1-11-31-17/h1,3,5-11,13,25H,2,4,12,14H2,(H2,26,27,28,33)
InChIKeyZHOSZMYFKZFOHZ-UHFFFAOYSA-N
MW542.47 g/mol
LogP4.74
Rot. Bonds10

About 4-(2,4-dichlorophenoxy)-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]butanamide

4-(2,4-dichlorophenoxy)-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]butanamide (PubChem CID 17171038) has the molecular formula C22H21Cl2N3O5S2 and a molecular weight of 542.47 g/mol. Its IUPAC name is 4-(2,4-dichlorophenoxy)-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]butanamide.

Molecular Properties

Compound Name4-(2,4-dichlorophenoxy)-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]butanamide
PubChem CID17171038
Molecular FormulaC22H21Cl2N3O5S2
Molecular Weight542.47 g/mol
Exact Mass541.03
IUPAC Name4-(2,4-dichlorophenoxy)-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]butanamide
SMILESO=C(CCCOc1ccc(Cl)cc1Cl)NC(=S)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIInChI=1S/C22H21Cl2N3O5S2/c23-15-5-10-20(19(24)13-15)32-12-2-4-21(28)27-22(33)26-16-6-8-18(9-7-16)34(29,30)25-14-17-3-1-11-31-17/h1,3,5-11,13,25H,2,4,12,14H2,(H2,26,27,28,33)
InChIKeyZHOSZMYFKZFOHZ-UHFFFAOYSA-N
XLogP4.74
TPSA109.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.47
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dichlorophenoxy)-N-[4-(furan-2-ylmethylsulfamoyl)phenyl]acetamide
CID 17105937
4-(2,4-dichlorophenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]butanamide
CID 3256034
4-(2,4-dichlorophenoxy)-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]butanamide
CID 17340529
N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 17171037
5-bromo-2-ethoxy-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17171112
4-(2,4-dichlorophenoxy)-N-[(2,6-dichlorophenyl)carbamothioyl]butanamide
CID 54785867
methyl N-[4-[4-(2,4-dichlorophenoxy)butanoylamino]phenyl]sulfonylcarbamate
CID 25120990
4-(2,4-dichlorophenoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)butanamide
CID 19188466
5-bromo-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17171120
[4-(furan-2-ylmethylsulfamoyl)phenyl]thiourea
CID 169358880
methyl 3-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]benzoate
CID 19188469
butyl 4-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]benzoate
CID 19188471

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenoxy)-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]butanamide?
The IUPAC name of 4-(2,4-dichlorophenoxy)-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]butanamide (CID 17171038) is 4-(2,4-dichlorophenoxy)-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]butanamide.
What is the SMILES notation for 4-(2,4-dichlorophenoxy)-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]butanamide?
The canonical SMILES for 4-(2,4-dichlorophenoxy)-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]butanamide is O=C(CCCOc1ccc(Cl)cc1Cl)NC(=S)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1.
What is the InChIKey of 4-(2,4-dichlorophenoxy)-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]butanamide?
The InChIKey is ZHOSZMYFKZFOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O5S2/c23-15-5-10-20(19(24)13-15)32-12-2-4-21(28)27-22(33)26-16-6-8-18(9-7-16)34(29,30)25-14-17-3-1-11-31-17/h1,3,5-11,13,25H,2,4,12,14H2,(H2,26,27,28,33).
What are the key properties of 4-(2,4-dichlorophenoxy)-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]butanamide?
4-(2,4-dichlorophenoxy)-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]butanamide has a molecular weight of 542.47 g/mol, XLogP of 4.74, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenoxy)-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]butanamide is sourced from PubChem (CID 17171038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).