(4,6-diamino-1,3,5-triazin-2-yl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate

C18H22N6O5S — CID 55391923

IUPAC(4,6-diamino-1,3,5-triazin-2-yl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCCCC2C(=O)OCc2nc(N)nc(N)n2)cc1
InChIInChI=1S/C18H22N6O5S/c1-11(25)12-5-7-13(8-6-12)30(27,28)24-9-3-2-4-14(24)16(26)29-10-15-21-17(19)23-18(20)22-15/h5-8,14H,2-4,9-10H2,1H3,(H4,19,20,21,22,23)
InChIKeyKHLWGITUEZTOBQ-UHFFFAOYSA-N
MW434.48 g/mol
LogP0.53
Rot. Bonds6

About (4,6-diamino-1,3,5-triazin-2-yl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate

(4,6-diamino-1,3,5-triazin-2-yl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate (PubChem CID 55391923) has the molecular formula C18H22N6O5S and a molecular weight of 434.48 g/mol. Its IUPAC name is (4,6-diamino-1,3,5-triazin-2-yl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate.

Molecular Properties

Compound Name(4,6-diamino-1,3,5-triazin-2-yl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
PubChem CID55391923
Molecular FormulaC18H22N6O5S
Molecular Weight434.48 g/mol
Exact Mass434.14
IUPAC Name(4,6-diamino-1,3,5-triazin-2-yl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCCCC2C(=O)OCc2nc(N)nc(N)n2)cc1
InChIInChI=1S/C18H22N6O5S/c1-11(25)12-5-7-13(8-6-12)30(27,28)24-9-3-2-4-14(24)16(26)29-10-15-21-17(19)23-18(20)22-15/h5-8,14H,2-4,9-10H2,1H3,(H4,19,20,21,22,23)
InChIKeyKHLWGITUEZTOBQ-UHFFFAOYSA-N
XLogP0.53
TPSA171.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

2-oxopropyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 42978293
(3-chlorophenyl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 42986824
(4-nitrophenyl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 42990335
1-[1-(4-acetylphenyl)sulfonylpiperidin-2-yl]ethanone
CID 63845358
methyl 1-(4-acetylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 3866930
[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 55310662
(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 55504190
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 55310683
2-(4-cyanophenoxy)ethyl (2R)-1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 41214249
3-(1,3-dioxoisoindol-2-yl)propyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 55373236
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 55467473
(4,6-diamino-1,3,5-triazin-2-yl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 55390076

Frequently Asked Questions

What is the IUPAC name of (4,6-diamino-1,3,5-triazin-2-yl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate?
The IUPAC name of (4,6-diamino-1,3,5-triazin-2-yl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate (CID 55391923) is (4,6-diamino-1,3,5-triazin-2-yl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate.
What is the SMILES notation for (4,6-diamino-1,3,5-triazin-2-yl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate?
The canonical SMILES for (4,6-diamino-1,3,5-triazin-2-yl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate is CC(=O)c1ccc(S(=O)(=O)N2CCCCC2C(=O)OCc2nc(N)nc(N)n2)cc1.
What is the InChIKey of (4,6-diamino-1,3,5-triazin-2-yl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate?
The InChIKey is KHLWGITUEZTOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O5S/c1-11(25)12-5-7-13(8-6-12)30(27,28)24-9-3-2-4-14(24)16(26)29-10-15-21-17(19)23-18(20)22-15/h5-8,14H,2-4,9-10H2,1H3,(H4,19,20,21,22,23).
What are the key properties of (4,6-diamino-1,3,5-triazin-2-yl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate?
(4,6-diamino-1,3,5-triazin-2-yl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate has a molecular weight of 434.48 g/mol, XLogP of 0.53, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-diamino-1,3,5-triazin-2-yl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate is sourced from PubChem (CID 55391923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).