N-methyl-3-[3-(methylsulfamoyl)phenyl]sulfonylbenzenesulfonamide

C14H16N2O6S3 — CID 3732125

IUPACN-methyl-3-[3-(methylsulfamoyl)phenyl]sulfonylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(S(=O)(=O)c2cccc(S(=O)(=O)NC)c2)c1
InChIInChI=1S/C14H16N2O6S3/c1-15-24(19,20)13-7-3-5-11(9-13)23(17,18)12-6-4-8-14(10-12)25(21,22)16-2/h3-10,15-16H,1-2H3
InChIKeyKQCHFJAFBCWVHN-UHFFFAOYSA-N
MW404.49 g/mol
LogP0.34
Rot. Bonds6

About N-methyl-3-[3-(methylsulfamoyl)phenyl]sulfonylbenzenesulfonamide

N-methyl-3-[3-(methylsulfamoyl)phenyl]sulfonylbenzenesulfonamide (PubChem CID 3732125) has the molecular formula C14H16N2O6S3 and a molecular weight of 404.49 g/mol. Its IUPAC name is N-methyl-3-[3-(methylsulfamoyl)phenyl]sulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-methyl-3-[3-(methylsulfamoyl)phenyl]sulfonylbenzenesulfonamide
PubChem CID3732125
Molecular FormulaC14H16N2O6S3
Molecular Weight404.49 g/mol
Exact Mass404.02
IUPAC NameN-methyl-3-[3-(methylsulfamoyl)phenyl]sulfonylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(S(=O)(=O)c2cccc(S(=O)(=O)NC)c2)c1
InChIInChI=1S/C14H16N2O6S3/c1-15-24(19,20)13-7-3-5-11(9-13)23(17,18)12-6-4-8-14(10-12)25(21,22)16-2/h3-10,15-16H,1-2H3
InChIKeyKQCHFJAFBCWVHN-UHFFFAOYSA-N
XLogP0.34
TPSA126.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[3-(methylsulfamoyl)phenyl]sulfonylbenzenesulfonamide?
The IUPAC name of N-methyl-3-[3-(methylsulfamoyl)phenyl]sulfonylbenzenesulfonamide (CID 3732125) is N-methyl-3-[3-(methylsulfamoyl)phenyl]sulfonylbenzenesulfonamide.
What is the SMILES notation for N-methyl-3-[3-(methylsulfamoyl)phenyl]sulfonylbenzenesulfonamide?
The canonical SMILES for N-methyl-3-[3-(methylsulfamoyl)phenyl]sulfonylbenzenesulfonamide is CNS(=O)(=O)c1cccc(S(=O)(=O)c2cccc(S(=O)(=O)NC)c2)c1.
What is the InChIKey of N-methyl-3-[3-(methylsulfamoyl)phenyl]sulfonylbenzenesulfonamide?
The InChIKey is KQCHFJAFBCWVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O6S3/c1-15-24(19,20)13-7-3-5-11(9-13)23(17,18)12-6-4-8-14(10-12)25(21,22)16-2/h3-10,15-16H,1-2H3.
What are the key properties of N-methyl-3-[3-(methylsulfamoyl)phenyl]sulfonylbenzenesulfonamide?
N-methyl-3-[3-(methylsulfamoyl)phenyl]sulfonylbenzenesulfonamide has a molecular weight of 404.49 g/mol, XLogP of 0.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[3-(methylsulfamoyl)phenyl]sulfonylbenzenesulfonamide is sourced from PubChem (CID 3732125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).