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

C21H25N3O6S — CID 46903383

IUPAC2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCS(=O)(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NCc3cccnc3)O[C@H](CO)[C@@H]1O2
InChIInChI=1S/C21H25N3O6S/c1-31(27,28)24-14-4-5-18-16(7-14)17-8-15(29-19(12-25)21(17)30-18)9-20(26)23-11-13-3-2-6-22-10-13/h2-7,10,15,17,19,21,24-25H,8-9,11-12H2,1H3,(H,23,26)/t15-,17-,19+,21+/m0/s1
InChIKeyZBWSKZQVBMVWMS-ICSUOEFDSA-N
MW447.51 g/mol
LogP1.15
Rot. Bonds7

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

2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 46903383) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is 2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-3-ylmethyl)acetamide
PubChem CID46903383
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC Name2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCS(=O)(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NCc3cccnc3)O[C@H](CO)[C@@H]1O2
InChIInChI=1S/C21H25N3O6S/c1-31(27,28)24-14-4-5-18-16(7-14)17-8-15(29-19(12-25)21(17)30-18)9-20(26)23-11-13-3-2-6-22-10-13/h2-7,10,15,17,19,21,24-25H,8-9,11-12H2,1H3,(H,23,26)/t15-,17-,19+,21+/m0/s1
InChIKeyZBWSKZQVBMVWMS-ICSUOEFDSA-N
XLogP1.15
TPSA126.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-3-ylmethyl)acetamide (CID 46903383) is 2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-3-ylmethyl)acetamide is CS(=O)(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NCc3cccnc3)O[C@H](CO)[C@@H]1O2.
What is the InChIKey of 2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is ZBWSKZQVBMVWMS-ICSUOEFDSA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-31(27,28)24-14-4-5-18-16(7-14)17-8-15(29-19(12-25)21(17)30-18)9-20(26)23-11-13-3-2-6-22-10-13/h2-7,10,15,17,19,21,24-25H,8-9,11-12H2,1H3,(H,23,26)/t15-,17-,19+,21+/m0/s1.
What are the key properties of 2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-3-ylmethyl)acetamide?
2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 447.51 g/mol, XLogP of 1.15, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 46903383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).