4-(4-chlorophenoxy)-N-[[5-(diethylsulfamoyl)-2-methoxyphenyl]carbamothioyl]butanamide

C22H28ClN3O5S2 — CID 19188919

IUPAC4-(4-chlorophenoxy)-N-[[5-(diethylsulfamoyl)-2-methoxyphenyl]carbamothioyl]butanamide
SMILESCCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=S)NC(=O)CCCOc2ccc(Cl)cc2)c1
InChIInChI=1S/C22H28ClN3O5S2/c1-4-26(5-2)33(28,29)18-12-13-20(30-3)19(15-18)24-22(32)25-21(27)7-6-14-31-17-10-8-16(23)9-11-17/h8-13,15H,4-7,14H2,1-3H3,(H2,24,25,27,32)
InChIKeyIQMBWNRYGYZJEC-UHFFFAOYSA-N
MW514.07 g/mol
LogP4.05
Rot. Bonds11

About 4-(4-chlorophenoxy)-N-[[5-(diethylsulfamoyl)-2-methoxyphenyl]carbamothioyl]butanamide

4-(4-chlorophenoxy)-N-[[5-(diethylsulfamoyl)-2-methoxyphenyl]carbamothioyl]butanamide (PubChem CID 19188919) has the molecular formula C22H28ClN3O5S2 and a molecular weight of 514.07 g/mol. Its IUPAC name is 4-(4-chlorophenoxy)-N-[[5-(diethylsulfamoyl)-2-methoxyphenyl]carbamothioyl]butanamide.

Molecular Properties

Compound Name4-(4-chlorophenoxy)-N-[[5-(diethylsulfamoyl)-2-methoxyphenyl]carbamothioyl]butanamide
PubChem CID19188919
Molecular FormulaC22H28ClN3O5S2
Molecular Weight514.07 g/mol
Exact Mass513.12
IUPAC Name4-(4-chlorophenoxy)-N-[[5-(diethylsulfamoyl)-2-methoxyphenyl]carbamothioyl]butanamide
SMILESCCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=S)NC(=O)CCCOc2ccc(Cl)cc2)c1
InChIInChI=1S/C22H28ClN3O5S2/c1-4-26(5-2)33(28,29)18-12-13-20(30-3)19(15-18)24-22(32)25-21(27)7-6-14-31-17-10-8-16(23)9-11-17/h8-13,15H,4-7,14H2,1-3H3,(H2,24,25,27,32)
InChIKeyIQMBWNRYGYZJEC-UHFFFAOYSA-N
XLogP4.05
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.07
LogP ≤ 54.05
H-Bond Donors ≤ 52
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

4-(2,4-dichlorophenoxy)-N-[(2,5-dimethoxyphenyl)carbamothioyl]butanamide
CID 3250470
3-[(4-chlorophenyl)sulfonylamino]-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]propanamide
CID 17225707
N-[5-(diethylsulfamoyl)-2-ethoxyphenyl]-4-(4-fluorophenoxy)butanamide
CID 46535117
N-[(5-chloro-2-methylphenyl)carbamothioyl]-4-(4-chlorophenoxy)butanamide
CID 19188880
4-(4-tert-butylphenoxy)-N-[(2,5-dimethoxyphenyl)carbamothioyl]butanamide
CID 19188688
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-(4-ethoxyphenyl)propanamide
CID 19226128
2-(2,5-dichloroanilino)-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]acetamide
CID 24510593
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-2-(4-ethylphenoxy)acetamide
CID 19180420
3-(4-chlorophenoxy)-N-[4-(diethylsulfamoyl)phenyl]propanamide
CID 108802951
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-(3-methylphenoxy)propanamide
CID 24643917
4-(4-chlorophenoxy)-N-[(2-chlorophenyl)carbamothioyl]butanamide
CID 19188853
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-2-(4-propylphenoxy)acetamide
CID 19180421

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenoxy)-N-[[5-(diethylsulfamoyl)-2-methoxyphenyl]carbamothioyl]butanamide?
The IUPAC name of 4-(4-chlorophenoxy)-N-[[5-(diethylsulfamoyl)-2-methoxyphenyl]carbamothioyl]butanamide (CID 19188919) is 4-(4-chlorophenoxy)-N-[[5-(diethylsulfamoyl)-2-methoxyphenyl]carbamothioyl]butanamide.
What is the SMILES notation for 4-(4-chlorophenoxy)-N-[[5-(diethylsulfamoyl)-2-methoxyphenyl]carbamothioyl]butanamide?
The canonical SMILES for 4-(4-chlorophenoxy)-N-[[5-(diethylsulfamoyl)-2-methoxyphenyl]carbamothioyl]butanamide is CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=S)NC(=O)CCCOc2ccc(Cl)cc2)c1.
What is the InChIKey of 4-(4-chlorophenoxy)-N-[[5-(diethylsulfamoyl)-2-methoxyphenyl]carbamothioyl]butanamide?
The InChIKey is IQMBWNRYGYZJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O5S2/c1-4-26(5-2)33(28,29)18-12-13-20(30-3)19(15-18)24-22(32)25-21(27)7-6-14-31-17-10-8-16(23)9-11-17/h8-13,15H,4-7,14H2,1-3H3,(H2,24,25,27,32).
What are the key properties of 4-(4-chlorophenoxy)-N-[[5-(diethylsulfamoyl)-2-methoxyphenyl]carbamothioyl]butanamide?
4-(4-chlorophenoxy)-N-[[5-(diethylsulfamoyl)-2-methoxyphenyl]carbamothioyl]butanamide has a molecular weight of 514.07 g/mol, XLogP of 4.05, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenoxy)-N-[[5-(diethylsulfamoyl)-2-methoxyphenyl]carbamothioyl]butanamide is sourced from PubChem (CID 19188919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).