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-[(2,5-difluorophenyl)methyl]acetamide

C27H25F3N2O6S — CID 46903372

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-[(2,5-difluorophenyl)methyl]acetamide
SMILESO=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)NCc1cc(F)ccc1F
InChIInChI=1S/C27H25F3N2O6S/c28-16-1-5-20(6-2-16)39(35,36)32-18-4-8-24-21(10-18)22-11-19(37-25(14-33)27(22)38-24)12-26(34)31-13-15-9-17(29)3-7-23(15)30/h1-10,19,22,25,27,32-33H,11-14H2,(H,31,34)/t19-,22+,25+,27-/m1/s1
InChIKeyFUBUSFISZJCQOM-KRPQKCCHSA-N
MW562.57 g/mol
LogP3.61
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-[(2,5-difluorophenyl)methyl]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-[(2,5-difluorophenyl)methyl]acetamide (PubChem CID 46903372) has the molecular formula C27H25F3N2O6S and a molecular weight of 562.57 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-[(2,5-difluorophenyl)methyl]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-[(2,5-difluorophenyl)methyl]acetamide
PubChem CID46903372
Molecular FormulaC27H25F3N2O6S
Molecular Weight562.57 g/mol
Exact Mass562.14
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-[(2,5-difluorophenyl)methyl]acetamide
SMILESO=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)NCc1cc(F)ccc1F
InChIInChI=1S/C27H25F3N2O6S/c28-16-1-5-20(6-2-16)39(35,36)32-18-4-8-24-21(10-18)22-11-19(37-25(14-33)27(22)38-24)12-26(34)31-13-15-9-17(29)3-7-23(15)30/h1-10,19,22,25,27,32-33H,11-14H2,(H,31,34)/t19-,22+,25+,27-/m1/s1
InChIKeyFUBUSFISZJCQOM-KRPQKCCHSA-N
XLogP3.61
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.57
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[(2,5-difluorophenyl)methyl]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-[(2,5-difluorophenyl)methyl]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-[(2,5-difluorophenyl)methyl]acetamide (CID 46903372) 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-[(2,5-difluorophenyl)methyl]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-[(2,5-difluorophenyl)methyl]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-[(2,5-difluorophenyl)methyl]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)NCc1cc(F)ccc1F.
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-[(2,5-difluorophenyl)methyl]acetamide?
The InChIKey is FUBUSFISZJCQOM-KRPQKCCHSA-N. The full InChI is InChI=1S/C27H25F3N2O6S/c28-16-1-5-20(6-2-16)39(35,36)32-18-4-8-24-21(10-18)22-11-19(37-25(14-33)27(22)38-24)12-26(34)31-13-15-9-17(29)3-7-23(15)30/h1-10,19,22,25,27,32-33H,11-14H2,(H,31,34)/t19-,22+,25+,27-/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-[(2,5-difluorophenyl)methyl]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-[(2,5-difluorophenyl)methyl]acetamide has a molecular weight of 562.57 g/mol, XLogP of 3.61, 8 rotatable bonds, 3 hydrogen bond donors, and 6 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-[(2,5-difluorophenyl)methyl]acetamide is sourced from PubChem (CID 46903372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).