3-[3-(diethylsulfamoyl)benzoyl]-N,N-diethylbenzenesulfonamide

C21H28N2O5S2 — CID 2218405

IUPAC3-[3-(diethylsulfamoyl)benzoyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)c2cccc(S(=O)(=O)N(CC)CC)c2)c1
InChIInChI=1S/C21H28N2O5S2/c1-5-22(6-2)29(25,26)19-13-9-11-17(15-19)21(24)18-12-10-14-20(16-18)30(27,28)23(7-3)8-4/h9-16H,5-8H2,1-4H3
InChIKeyXFLSWJUVBVPFJH-UHFFFAOYSA-N
MW452.60 g/mol
LogP2.98
Rot. Bonds10

About 3-[3-(diethylsulfamoyl)benzoyl]-N,N-diethylbenzenesulfonamide

3-[3-(diethylsulfamoyl)benzoyl]-N,N-diethylbenzenesulfonamide (PubChem CID 2218405) has the molecular formula C21H28N2O5S2 and a molecular weight of 452.60 g/mol. Its IUPAC name is 3-[3-(diethylsulfamoyl)benzoyl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[3-(diethylsulfamoyl)benzoyl]-N,N-diethylbenzenesulfonamide
PubChem CID2218405
Molecular FormulaC21H28N2O5S2
Molecular Weight452.60 g/mol
Exact Mass452.14
IUPAC Name3-[3-(diethylsulfamoyl)benzoyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)c2cccc(S(=O)(=O)N(CC)CC)c2)c1
InChIInChI=1S/C21H28N2O5S2/c1-5-22(6-2)29(25,26)19-13-9-11-17(15-19)21(24)18-12-10-14-20(16-18)30(27,28)23(7-3)8-4/h9-16H,5-8H2,1-4H3
InChIKeyXFLSWJUVBVPFJH-UHFFFAOYSA-N
XLogP2.98
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(diethylsulfamoyl)benzoyl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 3-[3-(diethylsulfamoyl)benzoyl]-N,N-diethylbenzenesulfonamide (CID 2218405) is 3-[3-(diethylsulfamoyl)benzoyl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 3-[3-(diethylsulfamoyl)benzoyl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 3-[3-(diethylsulfamoyl)benzoyl]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(C(=O)c2cccc(S(=O)(=O)N(CC)CC)c2)c1.
What is the InChIKey of 3-[3-(diethylsulfamoyl)benzoyl]-N,N-diethylbenzenesulfonamide?
The InChIKey is XFLSWJUVBVPFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5S2/c1-5-22(6-2)29(25,26)19-13-9-11-17(15-19)21(24)18-12-10-14-20(16-18)30(27,28)23(7-3)8-4/h9-16H,5-8H2,1-4H3.
What are the key properties of 3-[3-(diethylsulfamoyl)benzoyl]-N,N-diethylbenzenesulfonamide?
3-[3-(diethylsulfamoyl)benzoyl]-N,N-diethylbenzenesulfonamide has a molecular weight of 452.60 g/mol, XLogP of 2.98, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(diethylsulfamoyl)benzoyl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 2218405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).