2-[(2S,3S,6R)-3-[(2-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(3-morpholin-4-ylpropyl)acetamide

C21H30FN3O6S — CID 53382666

IUPAC2-[(2S,3S,6R)-3-[(2-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(3-morpholin-4-ylpropyl)acetamide
SMILESO=C(C[C@@H]1C=C[C@H](NS(=O)(=O)c2ccccc2F)[C@@H](CO)O1)NCCCN1CCOCC1
InChIInChI=1S/C21H30FN3O6S/c22-17-4-1-2-5-20(17)32(28,29)24-18-7-6-16(31-19(18)15-26)14-21(27)23-8-3-9-25-10-12-30-13-11-25/h1-2,4-7,16,18-19,24,26H,3,8-15H2,(H,23,27)/t16-,18-,19+/m0/s1
InChIKeyXLDWFJCTUAPIOT-YTQUADARSA-N
MW471.55 g/mol
LogP0.02
Rot. Bonds10

About 2-[(2S,3S,6R)-3-[(2-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(3-morpholin-4-ylpropyl)acetamide

2-[(2S,3S,6R)-3-[(2-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(3-morpholin-4-ylpropyl)acetamide (PubChem CID 53382666) has the molecular formula C21H30FN3O6S and a molecular weight of 471.55 g/mol. Its IUPAC name is 2-[(2S,3S,6R)-3-[(2-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(3-morpholin-4-ylpropyl)acetamide.

Molecular Properties

Compound Name2-[(2S,3S,6R)-3-[(2-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(3-morpholin-4-ylpropyl)acetamide
PubChem CID53382666
Molecular FormulaC21H30FN3O6S
Molecular Weight471.55 g/mol
Exact Mass471.18
IUPAC Name2-[(2S,3S,6R)-3-[(2-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(3-morpholin-4-ylpropyl)acetamide
SMILESO=C(C[C@@H]1C=C[C@H](NS(=O)(=O)c2ccccc2F)[C@@H](CO)O1)NCCCN1CCOCC1
InChIInChI=1S/C21H30FN3O6S/c22-17-4-1-2-5-20(17)32(28,29)24-18-7-6-16(31-19(18)15-26)14-21(27)23-8-3-9-25-10-12-30-13-11-25/h1-2,4-7,16,18-19,24,26H,3,8-15H2,(H,23,27)/t16-,18-,19+/m0/s1
InChIKeyXLDWFJCTUAPIOT-YTQUADARSA-N
XLogP0.02
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,6R)-3-[(2-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(3-morpholin-4-ylpropyl)acetamide?
The IUPAC name of 2-[(2S,3S,6R)-3-[(2-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(3-morpholin-4-ylpropyl)acetamide (CID 53382666) is 2-[(2S,3S,6R)-3-[(2-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(3-morpholin-4-ylpropyl)acetamide.
What is the SMILES notation for 2-[(2S,3S,6R)-3-[(2-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(3-morpholin-4-ylpropyl)acetamide?
The canonical SMILES for 2-[(2S,3S,6R)-3-[(2-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(3-morpholin-4-ylpropyl)acetamide is O=C(C[C@@H]1C=C[C@H](NS(=O)(=O)c2ccccc2F)[C@@H](CO)O1)NCCCN1CCOCC1.
What is the InChIKey of 2-[(2S,3S,6R)-3-[(2-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(3-morpholin-4-ylpropyl)acetamide?
The InChIKey is XLDWFJCTUAPIOT-YTQUADARSA-N. The full InChI is InChI=1S/C21H30FN3O6S/c22-17-4-1-2-5-20(17)32(28,29)24-18-7-6-16(31-19(18)15-26)14-21(27)23-8-3-9-25-10-12-30-13-11-25/h1-2,4-7,16,18-19,24,26H,3,8-15H2,(H,23,27)/t16-,18-,19+/m0/s1.
What are the key properties of 2-[(2S,3S,6R)-3-[(2-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(3-morpholin-4-ylpropyl)acetamide?
2-[(2S,3S,6R)-3-[(2-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(3-morpholin-4-ylpropyl)acetamide has a molecular weight of 471.55 g/mol, XLogP of 0.02, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,6R)-3-[(2-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(3-morpholin-4-ylpropyl)acetamide is sourced from PubChem (CID 53382666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).