2-methyl-5-(4-methyl-3-sulfamoylphenyl)sulfonylbenzenesulfonamide

C14H16N2O6S3 — CID 2057438

IUPAC2-methyl-5-(4-methyl-3-sulfamoylphenyl)sulfonylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)c2ccc(C)c(S(N)(=O)=O)c2)cc1S(N)(=O)=O
InChIInChI=1S/C14H16N2O6S3/c1-9-3-5-11(7-13(9)24(15,19)20)23(17,18)12-6-4-10(2)14(8-12)25(16,21)22/h3-8H,1-2H3,(H2,15,19,20)(H2,16,21,22)
InChIKeyQTSRFSPROOOZON-UHFFFAOYSA-N
MW404.49 g/mol
LogP0.43
Rot. Bonds4

About 2-methyl-5-(4-methyl-3-sulfamoylphenyl)sulfonylbenzenesulfonamide

2-methyl-5-(4-methyl-3-sulfamoylphenyl)sulfonylbenzenesulfonamide (PubChem CID 2057438) has the molecular formula C14H16N2O6S3 and a molecular weight of 404.49 g/mol. Its IUPAC name is 2-methyl-5-(4-methyl-3-sulfamoylphenyl)sulfonylbenzenesulfonamide.

Molecular Properties

Compound Name2-methyl-5-(4-methyl-3-sulfamoylphenyl)sulfonylbenzenesulfonamide
PubChem CID2057438
Molecular FormulaC14H16N2O6S3
Molecular Weight404.49 g/mol
Exact Mass404.02
IUPAC Name2-methyl-5-(4-methyl-3-sulfamoylphenyl)sulfonylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)c2ccc(C)c(S(N)(=O)=O)c2)cc1S(N)(=O)=O
InChIInChI=1S/C14H16N2O6S3/c1-9-3-5-11(7-13(9)24(15,19)20)23(17,18)12-6-4-10(2)14(8-12)25(16,21)22/h3-8H,1-2H3,(H2,15,19,20)(H2,16,21,22)
InChIKeyQTSRFSPROOOZON-UHFFFAOYSA-N
XLogP0.43
TPSA154.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(4-methyl-3-sulfamoylphenyl)sulfonylbenzenesulfonamide?
The IUPAC name of 2-methyl-5-(4-methyl-3-sulfamoylphenyl)sulfonylbenzenesulfonamide (CID 2057438) is 2-methyl-5-(4-methyl-3-sulfamoylphenyl)sulfonylbenzenesulfonamide.
What is the SMILES notation for 2-methyl-5-(4-methyl-3-sulfamoylphenyl)sulfonylbenzenesulfonamide?
The canonical SMILES for 2-methyl-5-(4-methyl-3-sulfamoylphenyl)sulfonylbenzenesulfonamide is Cc1ccc(S(=O)(=O)c2ccc(C)c(S(N)(=O)=O)c2)cc1S(N)(=O)=O.
What is the InChIKey of 2-methyl-5-(4-methyl-3-sulfamoylphenyl)sulfonylbenzenesulfonamide?
The InChIKey is QTSRFSPROOOZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O6S3/c1-9-3-5-11(7-13(9)24(15,19)20)23(17,18)12-6-4-10(2)14(8-12)25(16,21)22/h3-8H,1-2H3,(H2,15,19,20)(H2,16,21,22).
What are the key properties of 2-methyl-5-(4-methyl-3-sulfamoylphenyl)sulfonylbenzenesulfonamide?
2-methyl-5-(4-methyl-3-sulfamoylphenyl)sulfonylbenzenesulfonamide has a molecular weight of 404.49 g/mol, XLogP of 0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(4-methyl-3-sulfamoylphenyl)sulfonylbenzenesulfonamide is sourced from PubChem (CID 2057438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).