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

C23H28N2O7S — CID 54647990

IUPAC2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)C[C@H]2C[C@H]3c4cc(NS(C)(=O)=O)ccc4O[C@H]3[C@@H](CO)O2)cc1
InChIInChI=1S/C23H28N2O7S/c1-30-16-6-3-14(4-7-16)12-24-22(27)11-17-10-19-18-9-15(25-33(2,28)29)5-8-20(18)32-23(19)21(13-26)31-17/h3-9,17,19,21,23,25-26H,10-13H2,1-2H3,(H,24,27)/t17-,19+,21-,23-/m1/s1
InChIKeyQYXXDFPSNSEWLS-GUBFDYSESA-N
MW476.55 g/mol
LogP1.77
Rot. Bonds8

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

2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 54647990) has the molecular formula C23H28N2O7S and a molecular weight of 476.55 g/mol. Its IUPAC name is 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID54647990
Molecular FormulaC23H28N2O7S
Molecular Weight476.55 g/mol
Exact Mass476.16
IUPAC Name2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)C[C@H]2C[C@H]3c4cc(NS(C)(=O)=O)ccc4O[C@H]3[C@@H](CO)O2)cc1
InChIInChI=1S/C23H28N2O7S/c1-30-16-6-3-14(4-7-16)12-24-22(27)11-17-10-19-18-9-15(25-33(2,28)29)5-8-20(18)32-23(19)21(13-26)31-17/h3-9,17,19,21,23,25-26H,10-13H2,1-2H3,(H,24,27)/t17-,19+,21-,23-/m1/s1
InChIKeyQYXXDFPSNSEWLS-GUBFDYSESA-N
XLogP1.77
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 54647988
2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 54647987
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-benzylacetamide
CID 54648762
2-[(1S,3S,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 54647995
2-[(1S,3R,4aR,9aS)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 54648001
2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxyacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 54647153
2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxyacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 54647149
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,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide
CID 54645841
N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide
CID 54645837
2-[(1R,3R,4aS,9aR)-6-(cyclopentylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 54647875

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide (CID 54647990) is 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)C[C@H]2C[C@H]3c4cc(NS(C)(=O)=O)ccc4O[C@H]3[C@@H](CO)O2)cc1.
What is the InChIKey of 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is QYXXDFPSNSEWLS-GUBFDYSESA-N. The full InChI is InChI=1S/C23H28N2O7S/c1-30-16-6-3-14(4-7-16)12-24-22(27)11-17-10-19-18-9-15(25-33(2,28)29)5-8-20(18)32-23(19)21(13-26)31-17/h3-9,17,19,21,23,25-26H,10-13H2,1-2H3,(H,24,27)/t17-,19+,21-,23-/m1/s1.
What are the key properties of 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 476.55 g/mol, XLogP of 1.77, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 54647990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).