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

C28H29FN2O6S — CID 54645941

IUPAC2-[(1R,3R,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide
SMILESC[C@H](NC(=O)C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1)c1ccccc1
InChIInChI=1S/C28H29FN2O6S/c1-17(18-5-3-2-4-6-18)30-27(33)15-21-14-24-23-13-20(9-12-25(23)37-28(24)26(16-32)36-21)31-38(34,35)22-10-7-19(29)8-11-22/h2-13,17,21,24,26,28,31-32H,14-16H2,1H3,(H,30,33)/t17-,21+,24-,26+,28+/m0/s1
InChIKeySUQCIPRCFCPKOO-LYQXATBPSA-N
MW540.61 g/mol
LogP3.89
Rot. Bonds8

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

2-[(1R,3R,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide (PubChem CID 54645941) has the molecular formula C28H29FN2O6S and a molecular weight of 540.61 g/mol. Its IUPAC name is 2-[(1R,3R,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide.

Molecular Properties

Compound Name2-[(1R,3R,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide
PubChem CID54645941
Molecular FormulaC28H29FN2O6S
Molecular Weight540.61 g/mol
Exact Mass540.17
IUPAC Name2-[(1R,3R,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide
SMILESC[C@H](NC(=O)C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1)c1ccccc1
InChIInChI=1S/C28H29FN2O6S/c1-17(18-5-3-2-4-6-18)30-27(33)15-21-14-24-23-13-20(9-12-25(23)37-28(24)26(16-32)36-21)31-38(34,35)22-10-7-19(29)8-11-22/h2-13,17,21,24,26,28,31-32H,14-16H2,1H3,(H,30,33)/t17-,21+,24-,26+,28+/m0/s1
InChIKeySUQCIPRCFCPKOO-LYQXATBPSA-N
XLogP3.89
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.61
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[(1R,3S,4aR,9aS)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 46903384
2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 54646883
2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 54646888
2-[(1S,3S,4aR,9aS)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-benzylacetamide
CID 54648792
2-[(1R,3R,4aR,9aS)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N,N-dimethylacetamide
CID 54648143
2-[(1R,3S,4aR,9aS)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-phenylphenyl)methyl]acetamide
CID 54648407
2-[(1R,3R,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 54648403
N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-cyclopropylacetamide
CID 54647829
N-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-cyclopropylacetamide
CID 54647837
2-[(1R,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-phenoxyphenyl)methyl]acetamide
CID 54646515
N-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide
CID 54648556
N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide
CID 54648553

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide?
The IUPAC name of 2-[(1R,3R,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide (CID 54645941) is 2-[(1R,3R,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide.
What is the SMILES notation for 2-[(1R,3R,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide?
The canonical SMILES for 2-[(1R,3R,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide is C[C@H](NC(=O)C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1)c1ccccc1.
What is the InChIKey of 2-[(1R,3R,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide?
The InChIKey is SUQCIPRCFCPKOO-LYQXATBPSA-N. The full InChI is InChI=1S/C28H29FN2O6S/c1-17(18-5-3-2-4-6-18)30-27(33)15-21-14-24-23-13-20(9-12-25(23)37-28(24)26(16-32)36-21)31-38(34,35)22-10-7-19(29)8-11-22/h2-13,17,21,24,26,28,31-32H,14-16H2,1H3,(H,30,33)/t17-,21+,24-,26+,28+/m0/s1.
What are the key properties of 2-[(1R,3R,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide?
2-[(1R,3R,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide has a molecular weight of 540.61 g/mol, XLogP of 3.89, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3R,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide is sourced from PubChem (CID 54645941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).