7-(2,6-dimethylphenyl)-5-methyl-N-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-benzotriazin-3-amine

C27H29N5O2S — CID 70952353

IUPAC7-(2,6-dimethylphenyl)-5-methyl-N-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-benzotriazin-3-amine
SMILESCc1cccc(C)c1-c1cc(C)c2nc(Nc3cccc(S(=O)(=O)N4CCCCC4)c3)nnc2c1
InChIInChI=1S/C27H29N5O2S/c1-18-9-7-10-19(2)25(18)21-15-20(3)26-24(16-21)30-31-27(29-26)28-22-11-8-12-23(17-22)35(33,34)32-13-5-4-6-14-32/h7-12,15-17H,4-6,13-14H2,1-3H3,(H,28,29,31)
InChIKeySFCVQJDEXURCGH-UHFFFAOYSA-N
MW487.63 g/mol
LogP5.54
Rot. Bonds5

About 7-(2,6-dimethylphenyl)-5-methyl-N-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-benzotriazin-3-amine

7-(2,6-dimethylphenyl)-5-methyl-N-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-benzotriazin-3-amine (PubChem CID 70952353) has the molecular formula C27H29N5O2S and a molecular weight of 487.63 g/mol. Its IUPAC name is 7-(2,6-dimethylphenyl)-5-methyl-N-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-benzotriazin-3-amine.

Molecular Properties

Compound Name7-(2,6-dimethylphenyl)-5-methyl-N-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-benzotriazin-3-amine
PubChem CID70952353
Molecular FormulaC27H29N5O2S
Molecular Weight487.63 g/mol
Exact Mass487.20
IUPAC Name7-(2,6-dimethylphenyl)-5-methyl-N-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-benzotriazin-3-amine
SMILESCc1cccc(C)c1-c1cc(C)c2nc(Nc3cccc(S(=O)(=O)N4CCCCC4)c3)nnc2c1
InChIInChI=1S/C27H29N5O2S/c1-18-9-7-10-19(2)25(18)21-15-20(3)26-24(16-21)30-31-27(29-26)28-22-11-8-12-23(17-22)35(33,34)32-13-5-4-6-14-32/h7-12,15-17H,4-6,13-14H2,1-3H3,(H,28,29,31)
InChIKeySFCVQJDEXURCGH-UHFFFAOYSA-N
XLogP5.54
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.63
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-(2,6-dimethylphenyl)-5-methyl-N-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-benzotriazin-3-amine with MolForge

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Related Compounds

tert-butyl 4-[3-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate
CID 59837785
3-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 68980151
3-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 59837738
7-(2,6-dichlorophenyl)-5-methyl-N-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]-1,2,4-benzotriazin-3-amine
CID 11606475
N-[7-(2,6-dimethylphenyl)-3-[4-[ethyl(pyrrolidin-1-yl)sulfamoyl]anilino]-1,2,4-benzotriazin-5-yl]acetamide
CID 68980155
3-[[5-methyl-2-(3-piperidin-1-ylsulfonylanilino)pyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide
CID 89190596
3,4-dimethyl-N-(3-piperidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 71903183
4-fluoro-2-methyl-N-[3-(3-piperidin-1-ylsulfonylanilino)quinoxalin-2-yl]benzenesulfonamide
CID 5072829
N-[3-(azepan-1-ylsulfonyl)phenyl]benzenesulfonamide
CID 2919639
N-(3-piperidin-1-ylsulfonylphenyl)formamide
CID 168654481
4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(3-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71233489
N-(3-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 7996091

Frequently Asked Questions

What is the IUPAC name of 7-(2,6-dimethylphenyl)-5-methyl-N-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-benzotriazin-3-amine?
The IUPAC name of 7-(2,6-dimethylphenyl)-5-methyl-N-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-benzotriazin-3-amine (CID 70952353) is 7-(2,6-dimethylphenyl)-5-methyl-N-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-benzotriazin-3-amine.
What is the SMILES notation for 7-(2,6-dimethylphenyl)-5-methyl-N-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-benzotriazin-3-amine?
The canonical SMILES for 7-(2,6-dimethylphenyl)-5-methyl-N-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-benzotriazin-3-amine is Cc1cccc(C)c1-c1cc(C)c2nc(Nc3cccc(S(=O)(=O)N4CCCCC4)c3)nnc2c1.
What is the InChIKey of 7-(2,6-dimethylphenyl)-5-methyl-N-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-benzotriazin-3-amine?
The InChIKey is SFCVQJDEXURCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2S/c1-18-9-7-10-19(2)25(18)21-15-20(3)26-24(16-21)30-31-27(29-26)28-22-11-8-12-23(17-22)35(33,34)32-13-5-4-6-14-32/h7-12,15-17H,4-6,13-14H2,1-3H3,(H,28,29,31).
What are the key properties of 7-(2,6-dimethylphenyl)-5-methyl-N-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-benzotriazin-3-amine?
7-(2,6-dimethylphenyl)-5-methyl-N-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-benzotriazin-3-amine has a molecular weight of 487.63 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,6-dimethylphenyl)-5-methyl-N-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-benzotriazin-3-amine is sourced from PubChem (CID 70952353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).