N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]methanesulfonamide

C20H28N2O6S — CID 54648333

IUPACN-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCCCC3)O[C@@H](CO)[C@H]1O2
InChIInChI=1S/C20H28N2O6S/c1-29(25,26)21-13-5-6-17-15(9-13)16-10-14(27-18(12-23)20(16)28-17)11-19(24)22-7-3-2-4-8-22/h5-6,9,14,16,18,20-21,23H,2-4,7-8,10-12H2,1H3/t14-,16-,18+,20+/m1/s1
InChIKeyFXBIVQJXFQFSDX-BIJSTVTOSA-N
MW424.52 g/mol
LogP1.46
Rot. Bonds5

About N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]methanesulfonamide

N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]methanesulfonamide (PubChem CID 54648333) has the molecular formula C20H28N2O6S and a molecular weight of 424.52 g/mol. Its IUPAC name is N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]methanesulfonamide
PubChem CID54648333
Molecular FormulaC20H28N2O6S
Molecular Weight424.52 g/mol
Exact Mass424.17
IUPAC NameN-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCCCC3)O[C@@H](CO)[C@H]1O2
InChIInChI=1S/C20H28N2O6S/c1-29(25,26)21-13-5-6-17-15(9-13)16-10-14(27-18(12-23)20(16)28-17)11-19(24)22-7-3-2-4-8-22/h5-6,9,14,16,18,20-21,23H,2-4,7-8,10-12H2,1H3/t14-,16-,18+,20+/m1/s1
InChIKeyFXBIVQJXFQFSDX-BIJSTVTOSA-N
XLogP1.46
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]methanesulfonamide with MolForge

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Related Compounds

N-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]methanesulfonamide
CID 54648331
N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]benzenesulfonamide
CID 54648381
methyl 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate
CID 54646389
N-[(1R,3R,4aR,9aS)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]methanesulfonamide
CID 54646981
1-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-3-cyclopentylurea
CID 54646023
1-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-3-cyclohexylurea
CID 46903360
N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-(2-morpholin-4-yl-2-oxoethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-4-fluorobenzenesulfonamide
CID 54648425
N-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-pyridin-4-ylacetamide
CID 54648419
1-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-3-(2-fluorophenyl)urea
CID 54648463
2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-benzylacetamide
CID 54648759
2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide
CID 54647278
N-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-(2-morpholin-4-yl-2-oxoethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide
CID 54648091

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]methanesulfonamide?
The IUPAC name of N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]methanesulfonamide (CID 54648333) is N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]methanesulfonamide.
What is the SMILES notation for N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]methanesulfonamide?
The canonical SMILES for N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]methanesulfonamide is CS(=O)(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCCCC3)O[C@@H](CO)[C@H]1O2.
What is the InChIKey of N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]methanesulfonamide?
The InChIKey is FXBIVQJXFQFSDX-BIJSTVTOSA-N. The full InChI is InChI=1S/C20H28N2O6S/c1-29(25,26)21-13-5-6-17-15(9-13)16-10-14(27-18(12-23)20(16)28-17)11-19(24)22-7-3-2-4-8-22/h5-6,9,14,16,18,20-21,23H,2-4,7-8,10-12H2,1H3/t14-,16-,18+,20+/m1/s1.
What are the key properties of N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]methanesulfonamide?
N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]methanesulfonamide has a molecular weight of 424.52 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]methanesulfonamide is sourced from PubChem (CID 54648333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).