3-[[(3,4-dichlorobenzoyl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide

C18H19Cl2N3O4S — CID 26654573

IUPAC3-[[(3,4-dichlorobenzoyl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)NNC(=O)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C18H19Cl2N3O4S/c1-3-23(4-2)28(26,27)14-7-5-6-12(10-14)17(24)21-22-18(25)13-8-9-15(19)16(20)11-13/h5-11H,3-4H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyBEHHXUHIHXUWFY-UHFFFAOYSA-N
MW444.34 g/mol
LogP3.10
Rot. Bonds6

About 3-[[(3,4-dichlorobenzoyl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide

3-[[(3,4-dichlorobenzoyl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide (PubChem CID 26654573) has the molecular formula C18H19Cl2N3O4S and a molecular weight of 444.34 g/mol. Its IUPAC name is 3-[[(3,4-dichlorobenzoyl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[(3,4-dichlorobenzoyl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide
PubChem CID26654573
Molecular FormulaC18H19Cl2N3O4S
Molecular Weight444.34 g/mol
Exact Mass443.05
IUPAC Name3-[[(3,4-dichlorobenzoyl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)NNC(=O)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C18H19Cl2N3O4S/c1-3-23(4-2)28(26,27)14-7-5-6-12(10-14)17(24)21-22-18(25)13-8-9-15(19)16(20)11-13/h5-11H,3-4H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyBEHHXUHIHXUWFY-UHFFFAOYSA-N
XLogP3.10
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.34
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(diethylsulfamoyl)-N-methylbenzamide
CID 47099917
N,N-diethyl-3-[(3-methylbutanoylamino)carbamoyl]benzenesulfonamide
CID 26654579
3-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamoyl]-N,N-diethylbenzenesulfonamide
CID 30476036
3-(diethylsulfamoyl)benzoyl chloride
CID 7730328
3-(diethylsulfamoyl)-N-propylbenzamide
CID 2709423
N,N-diethyl-3-[[(3-phenylmethoxybenzoyl)amino]carbamoyl]benzenesulfonamide
CID 26654618
3-[[(2-cyclopentylacetyl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide
CID 2712357
N,N-diethyl-3-[[[2-(2-fluorophenyl)acetyl]amino]carbamoyl]benzenesulfonamide
CID 34523393
3-[[1-(3,4-dimethoxyphenyl)ethenylamino]carbamoyl]-N,N-diethylbenzenesulfonamide
CID 2692154
3-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]carbamoyl]-N,N-diethylbenzenesulfonamide
CID 26654520
3-(diethylsulfamoyl)-N-[2-(dimethylamino)ethyl]benzamide
CID 2196169
3-(diethylsulfamoyl)-N-(2-hydroxyphenyl)benzamide
CID 793744

Frequently Asked Questions

What is the IUPAC name of 3-[[(3,4-dichlorobenzoyl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 3-[[(3,4-dichlorobenzoyl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide (CID 26654573) is 3-[[(3,4-dichlorobenzoyl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 3-[[(3,4-dichlorobenzoyl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 3-[[(3,4-dichlorobenzoyl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(C(=O)NNC(=O)c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of 3-[[(3,4-dichlorobenzoyl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide?
The InChIKey is BEHHXUHIHXUWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3O4S/c1-3-23(4-2)28(26,27)14-7-5-6-12(10-14)17(24)21-22-18(25)13-8-9-15(19)16(20)11-13/h5-11H,3-4H2,1-2H3,(H,21,24)(H,22,25).
What are the key properties of 3-[[(3,4-dichlorobenzoyl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide?
3-[[(3,4-dichlorobenzoyl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide has a molecular weight of 444.34 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3,4-dichlorobenzoyl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 26654573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).