[methanesulfonamido-(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl] piperidine-1-carboxylate

C17H27N5O5S — CID 153483534

IUPAC[methanesulfonamido-(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl] piperidine-1-carboxylate
SMILESCS(=O)(=O)NC(OC(=O)N1CCCCC1)OC1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H27N5O5S/c1-28(24,25)20-16(27-17(23)22-10-3-2-4-11-22)26-14-6-12-21(13-7-14)15-18-8-5-9-19-15/h5,8-9,14,16,20H,2-4,6-7,10-13H2,1H3
InChIKeyZUWJFJILBRHNEZ-UHFFFAOYSA-N
MW413.50 g/mol
LogP0.92
Rot. Bonds6

About [methanesulfonamido-(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl] piperidine-1-carboxylate

[methanesulfonamido-(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl] piperidine-1-carboxylate (PubChem CID 153483534) has the molecular formula C17H27N5O5S and a molecular weight of 413.50 g/mol. Its IUPAC name is [methanesulfonamido-(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl] piperidine-1-carboxylate.

Molecular Properties

Compound Name[methanesulfonamido-(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl] piperidine-1-carboxylate
PubChem CID153483534
Molecular FormulaC17H27N5O5S
Molecular Weight413.50 g/mol
Exact Mass413.17
IUPAC Name[methanesulfonamido-(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl] piperidine-1-carboxylate
SMILESCS(=O)(=O)NC(OC(=O)N1CCCCC1)OC1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H27N5O5S/c1-28(24,25)20-16(27-17(23)22-10-3-2-4-11-22)26-14-6-12-21(13-7-14)15-18-8-5-9-19-15/h5,8-9,14,16,20H,2-4,6-7,10-13H2,1H3
InChIKeyZUWJFJILBRHNEZ-UHFFFAOYSA-N
XLogP0.92
TPSA113.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [methanesulfonamido-(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl] piperidine-1-carboxylate?
The IUPAC name of [methanesulfonamido-(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl] piperidine-1-carboxylate (CID 153483534) is [methanesulfonamido-(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl] piperidine-1-carboxylate.
What is the SMILES notation for [methanesulfonamido-(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl] piperidine-1-carboxylate?
The canonical SMILES for [methanesulfonamido-(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl] piperidine-1-carboxylate is CS(=O)(=O)NC(OC(=O)N1CCCCC1)OC1CCN(c2ncccn2)CC1.
What is the InChIKey of [methanesulfonamido-(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl] piperidine-1-carboxylate?
The InChIKey is ZUWJFJILBRHNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O5S/c1-28(24,25)20-16(27-17(23)22-10-3-2-4-11-22)26-14-6-12-21(13-7-14)15-18-8-5-9-19-15/h5,8-9,14,16,20H,2-4,6-7,10-13H2,1H3.
What are the key properties of [methanesulfonamido-(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl] piperidine-1-carboxylate?
[methanesulfonamido-(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl] piperidine-1-carboxylate has a molecular weight of 413.50 g/mol, XLogP of 0.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [methanesulfonamido-(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl] piperidine-1-carboxylate is sourced from PubChem (CID 153483534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).