2-chloro-5-[4-chloro-3-(diethylsulfamoyl)phenyl]sulfonyl-N,N-diethylbenzenesulfonamide

C20H26Cl2N2O6S3 — CID 1204449

IUPAC2-chloro-5-[4-chloro-3-(diethylsulfamoyl)phenyl]sulfonyl-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cc(S(=O)(=O)c2ccc(Cl)c(S(=O)(=O)N(CC)CC)c2)ccc1Cl
InChIInChI=1S/C20H26Cl2N2O6S3/c1-5-23(6-2)32(27,28)19-13-15(9-11-17(19)21)31(25,26)16-10-12-18(22)20(14-16)33(29,30)24(7-3)8-4/h9-14H,5-8H2,1-4H3
InChIKeyTXUQIMOLEOJKNH-UHFFFAOYSA-N
MW557.54 g/mol
LogP3.89
Rot. Bonds10

About 2-chloro-5-[4-chloro-3-(diethylsulfamoyl)phenyl]sulfonyl-N,N-diethylbenzenesulfonamide

2-chloro-5-[4-chloro-3-(diethylsulfamoyl)phenyl]sulfonyl-N,N-diethylbenzenesulfonamide (PubChem CID 1204449) has the molecular formula C20H26Cl2N2O6S3 and a molecular weight of 557.54 g/mol. Its IUPAC name is 2-chloro-5-[4-chloro-3-(diethylsulfamoyl)phenyl]sulfonyl-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-[4-chloro-3-(diethylsulfamoyl)phenyl]sulfonyl-N,N-diethylbenzenesulfonamide
PubChem CID1204449
Molecular FormulaC20H26Cl2N2O6S3
Molecular Weight557.54 g/mol
Exact Mass556.03
IUPAC Name2-chloro-5-[4-chloro-3-(diethylsulfamoyl)phenyl]sulfonyl-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cc(S(=O)(=O)c2ccc(Cl)c(S(=O)(=O)N(CC)CC)c2)ccc1Cl
InChIInChI=1S/C20H26Cl2N2O6S3/c1-5-23(6-2)32(27,28)19-13-15(9-11-17(19)21)31(25,26)16-10-12-18(22)20(14-16)33(29,30)24(7-3)8-4/h9-14H,5-8H2,1-4H3
InChIKeyTXUQIMOLEOJKNH-UHFFFAOYSA-N
XLogP3.89
TPSA108.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.54
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[4-chloro-3-(diethylsulfamoyl)phenyl]sulfonyl-N,N-diethylbenzenesulfonamide?
The IUPAC name of 2-chloro-5-[4-chloro-3-(diethylsulfamoyl)phenyl]sulfonyl-N,N-diethylbenzenesulfonamide (CID 1204449) is 2-chloro-5-[4-chloro-3-(diethylsulfamoyl)phenyl]sulfonyl-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 2-chloro-5-[4-chloro-3-(diethylsulfamoyl)phenyl]sulfonyl-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 2-chloro-5-[4-chloro-3-(diethylsulfamoyl)phenyl]sulfonyl-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1cc(S(=O)(=O)c2ccc(Cl)c(S(=O)(=O)N(CC)CC)c2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[4-chloro-3-(diethylsulfamoyl)phenyl]sulfonyl-N,N-diethylbenzenesulfonamide?
The InChIKey is TXUQIMOLEOJKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26Cl2N2O6S3/c1-5-23(6-2)32(27,28)19-13-15(9-11-17(19)21)31(25,26)16-10-12-18(22)20(14-16)33(29,30)24(7-3)8-4/h9-14H,5-8H2,1-4H3.
What are the key properties of 2-chloro-5-[4-chloro-3-(diethylsulfamoyl)phenyl]sulfonyl-N,N-diethylbenzenesulfonamide?
2-chloro-5-[4-chloro-3-(diethylsulfamoyl)phenyl]sulfonyl-N,N-diethylbenzenesulfonamide has a molecular weight of 557.54 g/mol, XLogP of 3.89, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[4-chloro-3-(diethylsulfamoyl)phenyl]sulfonyl-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 1204449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).