3-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]benzenesulfonamide

C22H21N5O2S — CID 11676103

IUPAC3-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]benzenesulfonamide
SMILESCc1cccc(C)c1-c1cc(C)c2nc(Nc3cccc(S(N)(=O)=O)c3)nnc2c1
InChIInChI=1S/C22H21N5O2S/c1-13-6-4-7-14(2)20(13)16-10-15(3)21-19(11-16)26-27-22(25-21)24-17-8-5-9-18(12-17)30(23,28)29/h4-12H,1-3H3,(H2,23,28,29)(H,24,25,27)
InChIKeySPIJTKBVKZDMNI-UHFFFAOYSA-N
MW419.51 g/mol
LogP4.01
Rot. Bonds4

About 3-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]benzenesulfonamide

3-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]benzenesulfonamide (PubChem CID 11676103) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is 3-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]benzenesulfonamide
PubChem CID11676103
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC Name3-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]benzenesulfonamide
SMILESCc1cccc(C)c1-c1cc(C)c2nc(Nc3cccc(S(N)(=O)=O)c3)nnc2c1
InChIInChI=1S/C22H21N5O2S/c1-13-6-4-7-14(2)20(13)16-10-15(3)21-19(11-16)26-27-22(25-21)24-17-8-5-9-18(12-17)30(23,28)29/h4-12H,1-3H3,(H2,23,28,29)(H,24,25,27)
InChIKeySPIJTKBVKZDMNI-UHFFFAOYSA-N
XLogP4.01
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]benzenesulfonamide (CID 11676103) is 3-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]benzenesulfonamide is Cc1cccc(C)c1-c1cc(C)c2nc(Nc3cccc(S(N)(=O)=O)c3)nnc2c1.
What is the InChIKey of 3-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]benzenesulfonamide?
The InChIKey is SPIJTKBVKZDMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-13-6-4-7-14(2)20(13)16-10-15(3)21-19(11-16)26-27-22(25-21)24-17-8-5-9-18(12-17)30(23,28)29/h4-12H,1-3H3,(H2,23,28,29)(H,24,25,27).
What are the key properties of 3-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]benzenesulfonamide?
3-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]benzenesulfonamide has a molecular weight of 419.51 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]benzenesulfonamide is sourced from PubChem (CID 11676103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).