tert-butyl 4-[2-cyano-4-[4-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]phenoxy]piperidine-1-carboxylate

C27H30N6O5S — CID 118980015

IUPACtert-butyl 4-[2-cyano-4-[4-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]phenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(-c3ncnc(Nc4ccc(S(C)(=O)=O)cc4)n3)cc2C#N)CC1
InChIInChI=1S/C27H30N6O5S/c1-27(2,3)38-26(34)33-13-11-21(12-14-33)37-23-10-5-18(15-19(23)16-28)24-29-17-30-25(32-24)31-20-6-8-22(9-7-20)39(4,35)36/h5-10,15,17,21H,11-14H2,1-4H3,(H,29,30,31,32)
InChIKeyILULINFLTMMUTM-UHFFFAOYSA-N
MW550.64 g/mol
LogP4.34
Rot. Bonds6

About tert-butyl 4-[2-cyano-4-[4-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]phenoxy]piperidine-1-carboxylate

tert-butyl 4-[2-cyano-4-[4-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]phenoxy]piperidine-1-carboxylate (PubChem CID 118980015) has the molecular formula C27H30N6O5S and a molecular weight of 550.64 g/mol. Its IUPAC name is tert-butyl 4-[2-cyano-4-[4-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-cyano-4-[4-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]phenoxy]piperidine-1-carboxylate
PubChem CID118980015
Molecular FormulaC27H30N6O5S
Molecular Weight550.64 g/mol
Exact Mass550.20
IUPAC Nametert-butyl 4-[2-cyano-4-[4-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]phenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(-c3ncnc(Nc4ccc(S(C)(=O)=O)cc4)n3)cc2C#N)CC1
InChIInChI=1S/C27H30N6O5S/c1-27(2,3)38-26(34)33-13-11-21(12-14-33)37-23-10-5-18(15-19(23)16-28)24-29-17-30-25(32-24)31-20-6-8-22(9-7-20)39(4,35)36/h5-10,15,17,21H,11-14H2,1-4H3,(H,29,30,31,32)
InChIKeyILULINFLTMMUTM-UHFFFAOYSA-N
XLogP4.34
TPSA147.40 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.64
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[2-cyano-4-[4-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]phenoxy]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-cyano-4-[4-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-cyano-4-[4-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]phenoxy]piperidine-1-carboxylate (CID 118980015) is tert-butyl 4-[2-cyano-4-[4-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-cyano-4-[4-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-cyano-4-[4-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]phenoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccc(-c3ncnc(Nc4ccc(S(C)(=O)=O)cc4)n3)cc2C#N)CC1.
What is the InChIKey of tert-butyl 4-[2-cyano-4-[4-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]phenoxy]piperidine-1-carboxylate?
The InChIKey is ILULINFLTMMUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O5S/c1-27(2,3)38-26(34)33-13-11-21(12-14-33)37-23-10-5-18(15-19(23)16-28)24-29-17-30-25(32-24)31-20-6-8-22(9-7-20)39(4,35)36/h5-10,15,17,21H,11-14H2,1-4H3,(H,29,30,31,32).
What are the key properties of tert-butyl 4-[2-cyano-4-[4-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]phenoxy]piperidine-1-carboxylate?
tert-butyl 4-[2-cyano-4-[4-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]phenoxy]piperidine-1-carboxylate has a molecular weight of 550.64 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-cyano-4-[4-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 118980015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).