3-[3-(diethylsulfamoyl)phenyl]sulfonyl-N,N-diethylbenzenesulfonamide

C20H28N2O6S3 — CID 2227567

IUPAC3-[3-(diethylsulfamoyl)phenyl]sulfonyl-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(S(=O)(=O)c2cccc(S(=O)(=O)N(CC)CC)c2)c1
InChIInChI=1S/C20H28N2O6S3/c1-5-21(6-2)30(25,26)19-13-9-11-17(15-19)29(23,24)18-12-10-14-20(16-18)31(27,28)22(7-3)8-4/h9-16H,5-8H2,1-4H3
InChIKeyBYFGRYLYFBKQEZ-UHFFFAOYSA-N
MW488.65 g/mol
LogP2.58
Rot. Bonds10

About 3-[3-(diethylsulfamoyl)phenyl]sulfonyl-N,N-diethylbenzenesulfonamide

3-[3-(diethylsulfamoyl)phenyl]sulfonyl-N,N-diethylbenzenesulfonamide (PubChem CID 2227567) has the molecular formula C20H28N2O6S3 and a molecular weight of 488.65 g/mol. Its IUPAC name is 3-[3-(diethylsulfamoyl)phenyl]sulfonyl-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[3-(diethylsulfamoyl)phenyl]sulfonyl-N,N-diethylbenzenesulfonamide
PubChem CID2227567
Molecular FormulaC20H28N2O6S3
Molecular Weight488.65 g/mol
Exact Mass488.11
IUPAC Name3-[3-(diethylsulfamoyl)phenyl]sulfonyl-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(S(=O)(=O)c2cccc(S(=O)(=O)N(CC)CC)c2)c1
InChIInChI=1S/C20H28N2O6S3/c1-5-21(6-2)30(25,26)19-13-9-11-17(15-19)29(23,24)18-12-10-14-20(16-18)31(27,28)22(7-3)8-4/h9-16H,5-8H2,1-4H3
InChIKeyBYFGRYLYFBKQEZ-UHFFFAOYSA-N
XLogP2.58
TPSA108.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.65
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-Butyl-N-(phenylsulfonyl)benzenesulfonamide
CID 250590
N-tert-butyl-3-[3-(tert-butylsulfamoyl)phenyl]sulfonylbenzenesulfonamide
CID 3242557
1-(3-Benzenesulfonyl-benzenesulfonyl)-piperidine
CID 648782
Bis[3-(1-pyrrolidinylsulfonyl)phenyl] sulfone
CID 1379160
N,N-Diethyl-3-(piperidine-1-sulfonyl)-benzenesulfonamide
CID 3214671
2-chloro-5-({4-chloro-3-[(diethylamino)sulfonyl]phenyl}sulfonyl)-N,N-diethylbenzenesulfonamide
CID 1204449
1-(3-Methylsulfonylphenyl)sulfonylazepane
CID 6457455
Suloxifen
CID 3084444
3-(Phenylsulfonyl)benzenesulfonamide
CID 877164
1-Methyl-4-{3-[3-(4-methylpiperazin-1-ylsulfonyl)benzenesulfonyl]benzenesulfonyl}piperazine
CID 1101801
1,4-Bis(phenylsulfonyl)piperazine
CID 227663
N,N''-(ethane-1,2-diyl)bis(N-ethylbenzenesulfonamide)
CID 46231365

Frequently Asked Questions

What is the IUPAC name of 3-[3-(diethylsulfamoyl)phenyl]sulfonyl-N,N-diethylbenzenesulfonamide?
The IUPAC name of 3-[3-(diethylsulfamoyl)phenyl]sulfonyl-N,N-diethylbenzenesulfonamide (CID 2227567) is 3-[3-(diethylsulfamoyl)phenyl]sulfonyl-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 3-[3-(diethylsulfamoyl)phenyl]sulfonyl-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 3-[3-(diethylsulfamoyl)phenyl]sulfonyl-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(S(=O)(=O)c2cccc(S(=O)(=O)N(CC)CC)c2)c1.
What is the InChIKey of 3-[3-(diethylsulfamoyl)phenyl]sulfonyl-N,N-diethylbenzenesulfonamide?
The InChIKey is BYFGRYLYFBKQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O6S3/c1-5-21(6-2)30(25,26)19-13-9-11-17(15-19)29(23,24)18-12-10-14-20(16-18)31(27,28)22(7-3)8-4/h9-16H,5-8H2,1-4H3.
What are the key properties of 3-[3-(diethylsulfamoyl)phenyl]sulfonyl-N,N-diethylbenzenesulfonamide?
3-[3-(diethylsulfamoyl)phenyl]sulfonyl-N,N-diethylbenzenesulfonamide has a molecular weight of 488.65 g/mol, XLogP of 2.58, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(diethylsulfamoyl)phenyl]sulfonyl-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 2227567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).