2-[(1S,3R,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide

C26H26FN3O6S — CID 46903806

IUPAC2-[(1S,3R,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide
SMILESO=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccncc1
InChIInChI=1S/C26H26FN3O6S/c27-17-1-4-20(5-2-17)37(33,34)30-18-3-6-23-21(11-18)22-12-19(35-24(15-31)26(22)36-23)13-25(32)29-14-16-7-9-28-10-8-16/h1-11,19,22,24,26,30-31H,12-15H2,(H,29,32)/t19-,22+,24+,26-/m1/s1
InChIKeyPIVZJJFMUFHLSR-WUHHYYHUSA-N
MW527.57 g/mol
LogP2.72
Rot. Bonds8

About 2-[(1S,3R,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide

2-[(1S,3R,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide (PubChem CID 46903806) has the molecular formula C26H26FN3O6S and a molecular weight of 527.57 g/mol. Its IUPAC name is 2-[(1S,3R,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(1S,3R,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide
PubChem CID46903806
Molecular FormulaC26H26FN3O6S
Molecular Weight527.57 g/mol
Exact Mass527.15
IUPAC Name2-[(1S,3R,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide
SMILESO=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccncc1
InChIInChI=1S/C26H26FN3O6S/c27-17-1-4-20(5-2-17)37(33,34)30-18-3-6-23-21(11-18)22-12-19(35-24(15-31)26(22)36-23)13-25(32)29-14-16-7-9-28-10-8-16/h1-11,19,22,24,26,30-31H,12-15H2,(H,29,32)/t19-,22+,24+,26-/m1/s1
InChIKeyPIVZJJFMUFHLSR-WUHHYYHUSA-N
XLogP2.72
TPSA126.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.57
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[(1S,3R,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide?
The IUPAC name of 2-[(1S,3R,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide (CID 46903806) is 2-[(1S,3R,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide.
What is the SMILES notation for 2-[(1S,3R,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide?
The canonical SMILES for 2-[(1S,3R,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide is O=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccncc1.
What is the InChIKey of 2-[(1S,3R,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide?
The InChIKey is PIVZJJFMUFHLSR-WUHHYYHUSA-N. The full InChI is InChI=1S/C26H26FN3O6S/c27-17-1-4-20(5-2-17)37(33,34)30-18-3-6-23-21(11-18)22-12-19(35-24(15-31)26(22)36-23)13-25(32)29-14-16-7-9-28-10-8-16/h1-11,19,22,24,26,30-31H,12-15H2,(H,29,32)/t19-,22+,24+,26-/m1/s1.
What are the key properties of 2-[(1S,3R,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide?
2-[(1S,3R,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide has a molecular weight of 527.57 g/mol, XLogP of 2.72, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide is sourced from PubChem (CID 46903806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).