[2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]methyl 4-[(4-sulfamoylphenyl)methyl]piperidine-1-carboxylate

C28H37N3O6S — CID 153307474

IUPAC[2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]methyl 4-[(4-sulfamoylphenyl)methyl]piperidine-1-carboxylate
SMILESNS(=O)(=O)c1ccc(CC2CCN(C(=O)OCc3cc(OCC4CCOCC4)nc(C4CC4)c3)CC2)cc1
InChIInChI=1S/C28H37N3O6S/c29-38(33,34)25-5-1-20(2-6-25)15-21-7-11-31(12-8-21)28(32)37-19-23-16-26(24-3-4-24)30-27(17-23)36-18-22-9-13-35-14-10-22/h1-2,5-6,16-17,21-22,24H,3-4,7-15,18-19H2,(H2,29,33,34)
InChIKeyQQGIJLAOOUAFTR-UHFFFAOYSA-N
MW543.69 g/mol
LogP4.00
Rot. Bonds9

About [2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]methyl 4-[(4-sulfamoylphenyl)methyl]piperidine-1-carboxylate

[2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]methyl 4-[(4-sulfamoylphenyl)methyl]piperidine-1-carboxylate (PubChem CID 153307474) has the molecular formula C28H37N3O6S and a molecular weight of 543.69 g/mol. Its IUPAC name is [2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]methyl 4-[(4-sulfamoylphenyl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name[2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]methyl 4-[(4-sulfamoylphenyl)methyl]piperidine-1-carboxylate
PubChem CID153307474
Molecular FormulaC28H37N3O6S
Molecular Weight543.69 g/mol
Exact Mass543.24
IUPAC Name[2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]methyl 4-[(4-sulfamoylphenyl)methyl]piperidine-1-carboxylate
SMILESNS(=O)(=O)c1ccc(CC2CCN(C(=O)OCc3cc(OCC4CCOCC4)nc(C4CC4)c3)CC2)cc1
InChIInChI=1S/C28H37N3O6S/c29-38(33,34)25-5-1-20(2-6-25)15-21-7-11-31(12-8-21)28(32)37-19-23-16-26(24-3-4-24)30-27(17-23)36-18-22-9-13-35-14-10-22/h1-2,5-6,16-17,21-22,24H,3-4,7-15,18-19H2,(H2,29,33,34)
InChIKeyQQGIJLAOOUAFTR-UHFFFAOYSA-N
XLogP4.00
TPSA121.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.69
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]methyl 4-[(4-sulfamoylphenyl)methyl]piperidine-1-carboxylate?
The IUPAC name of [2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]methyl 4-[(4-sulfamoylphenyl)methyl]piperidine-1-carboxylate (CID 153307474) is [2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]methyl 4-[(4-sulfamoylphenyl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for [2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]methyl 4-[(4-sulfamoylphenyl)methyl]piperidine-1-carboxylate?
The canonical SMILES for [2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]methyl 4-[(4-sulfamoylphenyl)methyl]piperidine-1-carboxylate is NS(=O)(=O)c1ccc(CC2CCN(C(=O)OCc3cc(OCC4CCOCC4)nc(C4CC4)c3)CC2)cc1.
What is the InChIKey of [2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]methyl 4-[(4-sulfamoylphenyl)methyl]piperidine-1-carboxylate?
The InChIKey is QQGIJLAOOUAFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O6S/c29-38(33,34)25-5-1-20(2-6-25)15-21-7-11-31(12-8-21)28(32)37-19-23-16-26(24-3-4-24)30-27(17-23)36-18-22-9-13-35-14-10-22/h1-2,5-6,16-17,21-22,24H,3-4,7-15,18-19H2,(H2,29,33,34).
What are the key properties of [2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]methyl 4-[(4-sulfamoylphenyl)methyl]piperidine-1-carboxylate?
[2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]methyl 4-[(4-sulfamoylphenyl)methyl]piperidine-1-carboxylate has a molecular weight of 543.69 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]methyl 4-[(4-sulfamoylphenyl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 153307474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).