tert-butyl 4-[3-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate

C31H36N6O4S — CID 59837785

IUPACtert-butyl 4-[3-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate
SMILESCc1cccc(C)c1-c1cc(C)c2nc(Nc3cccc(S(=O)(=O)N4CCN(C(=O)OC(C)(C)C)CC4)c3)nnc2c1
InChIInChI=1S/C31H36N6O4S/c1-20-9-7-10-21(2)27(20)23-17-22(3)28-26(18-23)34-35-29(33-28)32-24-11-8-12-25(19-24)42(39,40)37-15-13-36(14-16-37)30(38)41-31(4,5)6/h7-12,17-19H,13-16H2,1-6H3,(H,32,33,35)
InChIKeyDYFVAWAGGLMDNZ-UHFFFAOYSA-N
MW588.73 g/mol
LogP5.60
Rot. Bonds5

About tert-butyl 4-[3-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate

tert-butyl 4-[3-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 59837785) has the molecular formula C31H36N6O4S and a molecular weight of 588.73 g/mol. Its IUPAC name is tert-butyl 4-[3-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID59837785
Molecular FormulaC31H36N6O4S
Molecular Weight588.73 g/mol
Exact Mass588.25
IUPAC Nametert-butyl 4-[3-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate
SMILESCc1cccc(C)c1-c1cc(C)c2nc(Nc3cccc(S(=O)(=O)N4CCN(C(=O)OC(C)(C)C)CC4)c3)nnc2c1
InChIInChI=1S/C31H36N6O4S/c1-20-9-7-10-21(2)27(20)23-17-22(3)28-26(18-23)34-35-29(33-28)32-24-11-8-12-25(19-24)42(39,40)37-15-13-36(14-16-37)30(38)41-31(4,5)6/h7-12,17-19H,13-16H2,1-6H3,(H,32,33,35)
InChIKeyDYFVAWAGGLMDNZ-UHFFFAOYSA-N
XLogP5.60
TPSA117.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.73
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[3-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate with MolForge

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Related Compounds

7-(2,6-dimethylphenyl)-5-methyl-N-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-benzotriazin-3-amine
CID 70952353
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
tert-butyl 4-(3-pyrrolidin-1-ylsulfonylbenzoyl)piperazine-1-carboxylate
CID 31517353
tert-butyl 4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carboxylate
CID 18761390
tert-butyl 4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperazine-1-carboxylate
CID 51301240
tert-butyl 4-(4-bromo-3-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 58901736
7-(2,6-dichlorophenyl)-5-methyl-N-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]-1,2,4-benzotriazin-3-amine
CID 11606475
tert-butyl 4-(1H-indol-6-ylsulfonyl)piperazine-1-carboxylate
CID 69231502
tert-butyl 4-(4-chlorophenyl)sulfonylpiperazine-1-carboxylate
CID 2796253
tert-butyl 4-[4-(2-oxopropanoylamino)phenyl]sulfonylpiperazine-1-carboxylate
CID 56954614
tert-butyl 4-[(6-chloro-3-pyridinyl)sulfonyl]piperazine-1-carboxylate
CID 11739940

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate (CID 59837785) is tert-butyl 4-[3-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate is Cc1cccc(C)c1-c1cc(C)c2nc(Nc3cccc(S(=O)(=O)N4CCN(C(=O)OC(C)(C)C)CC4)c3)nnc2c1.
What is the InChIKey of tert-butyl 4-[3-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is DYFVAWAGGLMDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O4S/c1-20-9-7-10-21(2)27(20)23-17-22(3)28-26(18-23)34-35-29(33-28)32-24-11-8-12-25(19-24)42(39,40)37-15-13-36(14-16-37)30(38)41-31(4,5)6/h7-12,17-19H,13-16H2,1-6H3,(H,32,33,35).
What are the key properties of tert-butyl 4-[3-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate?
tert-butyl 4-[3-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 588.73 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 59837785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).