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

C28H33N7O2S — CID 59837738

IUPAC3-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-piperazin-1-ylethyl)benzenesulfonamide
SMILESCc1cccc(C)c1-c1cc(C)c2nc(Nc3cccc(S(=O)(=O)NCCN4CCNCC4)c3)nnc2c1
InChIInChI=1S/C28H33N7O2S/c1-19-6-4-7-20(2)26(19)22-16-21(3)27-25(17-22)33-34-28(32-27)31-23-8-5-9-24(18-23)38(36,37)30-12-15-35-13-10-29-11-14-35/h4-9,16-18,29-30H,10-15H2,1-3H3,(H,31,32,34)
InChIKeyNSENOIYPPVRJAX-UHFFFAOYSA-N
MW531.69 g/mol
LogP3.54
Rot. Bonds8

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

3-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-piperazin-1-ylethyl)benzenesulfonamide (PubChem CID 59837738) has the molecular formula C28H33N7O2S and a molecular weight of 531.69 g/mol. Its IUPAC name is 3-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-piperazin-1-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-piperazin-1-ylethyl)benzenesulfonamide
PubChem CID59837738
Molecular FormulaC28H33N7O2S
Molecular Weight531.69 g/mol
Exact Mass531.24
IUPAC Name3-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-piperazin-1-ylethyl)benzenesulfonamide
SMILESCc1cccc(C)c1-c1cc(C)c2nc(Nc3cccc(S(=O)(=O)NCCN4CCNCC4)c3)nnc2c1
InChIInChI=1S/C28H33N7O2S/c1-19-6-4-7-20(2)26(19)22-16-21(3)27-25(17-22)33-34-28(32-27)31-23-8-5-9-24(18-23)38(36,37)30-12-15-35-13-10-29-11-14-35/h4-9,16-18,29-30H,10-15H2,1-3H3,(H,31,32,34)
InChIKeyNSENOIYPPVRJAX-UHFFFAOYSA-N
XLogP3.54
TPSA112.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.69
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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]-N-(2-piperazin-1-ylethyl)benzenesulfonamide?
The IUPAC name of 3-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-piperazin-1-ylethyl)benzenesulfonamide (CID 59837738) is 3-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-piperazin-1-ylethyl)benzenesulfonamide.
What is the SMILES notation for 3-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-piperazin-1-ylethyl)benzenesulfonamide?
The canonical SMILES for 3-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-piperazin-1-ylethyl)benzenesulfonamide is Cc1cccc(C)c1-c1cc(C)c2nc(Nc3cccc(S(=O)(=O)NCCN4CCNCC4)c3)nnc2c1.
What is the InChIKey of 3-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-piperazin-1-ylethyl)benzenesulfonamide?
The InChIKey is NSENOIYPPVRJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O2S/c1-19-6-4-7-20(2)26(19)22-16-21(3)27-25(17-22)33-34-28(32-27)31-23-8-5-9-24(18-23)38(36,37)30-12-15-35-13-10-29-11-14-35/h4-9,16-18,29-30H,10-15H2,1-3H3,(H,31,32,34).
What are the key properties of 3-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-piperazin-1-ylethyl)benzenesulfonamide?
3-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-piperazin-1-ylethyl)benzenesulfonamide has a molecular weight of 531.69 g/mol, XLogP of 3.54, 8 rotatable bonds, 3 hydrogen bond donors, and 8 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]-N-(2-piperazin-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 59837738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).