N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-(2-morpholin-4-yl-2-oxoethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]benzenesulfonamide

C24H28N2O7S — CID 46903386

IUPACN-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-(2-morpholin-4-yl-2-oxoethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]benzenesulfonamide
SMILESO=C(C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@@H]2[C@H](CO)O1)N1CCOCC1
InChIInChI=1S/C24H28N2O7S/c27-15-22-24-20(13-17(32-22)14-23(28)26-8-10-31-11-9-26)19-12-16(6-7-21(19)33-24)25-34(29,30)18-4-2-1-3-5-18/h1-7,12,17,20,22,24-25,27H,8-11,13-15H2/t17-,20-,22+,24+/m1/s1
InChIKeyCJNJMLGGDUQPOS-OITMPTDNSA-N
MW488.56 g/mol
LogP1.73
Rot. Bonds6

About N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-(2-morpholin-4-yl-2-oxoethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]benzenesulfonamide

N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-(2-morpholin-4-yl-2-oxoethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]benzenesulfonamide (PubChem CID 46903386) has the molecular formula C24H28N2O7S and a molecular weight of 488.56 g/mol. Its IUPAC name is N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-(2-morpholin-4-yl-2-oxoethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-(2-morpholin-4-yl-2-oxoethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]benzenesulfonamide
PubChem CID46903386
Molecular FormulaC24H28N2O7S
Molecular Weight488.56 g/mol
Exact Mass488.16
IUPAC NameN-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-(2-morpholin-4-yl-2-oxoethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]benzenesulfonamide
SMILESO=C(C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@@H]2[C@H](CO)O1)N1CCOCC1
InChIInChI=1S/C24H28N2O7S/c27-15-22-24-20(13-17(32-22)14-23(28)26-8-10-31-11-9-26)19-12-16(6-7-21(19)33-24)25-34(29,30)18-4-2-1-3-5-18/h1-7,12,17,20,22,24-25,27H,8-11,13-15H2/t17-,20-,22+,24+/m1/s1
InChIKeyCJNJMLGGDUQPOS-OITMPTDNSA-N
XLogP1.73
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-(2-morpholin-4-yl-2-oxoethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]benzenesulfonamide?
The IUPAC name of N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-(2-morpholin-4-yl-2-oxoethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]benzenesulfonamide (CID 46903386) is N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-(2-morpholin-4-yl-2-oxoethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]benzenesulfonamide.
What is the SMILES notation for N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-(2-morpholin-4-yl-2-oxoethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]benzenesulfonamide?
The canonical SMILES for N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-(2-morpholin-4-yl-2-oxoethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]benzenesulfonamide is O=C(C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@@H]2[C@H](CO)O1)N1CCOCC1.
What is the InChIKey of N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-(2-morpholin-4-yl-2-oxoethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]benzenesulfonamide?
The InChIKey is CJNJMLGGDUQPOS-OITMPTDNSA-N. The full InChI is InChI=1S/C24H28N2O7S/c27-15-22-24-20(13-17(32-22)14-23(28)26-8-10-31-11-9-26)19-12-16(6-7-21(19)33-24)25-34(29,30)18-4-2-1-3-5-18/h1-7,12,17,20,22,24-25,27H,8-11,13-15H2/t17-,20-,22+,24+/m1/s1.
What are the key properties of N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-(2-morpholin-4-yl-2-oxoethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]benzenesulfonamide?
N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-(2-morpholin-4-yl-2-oxoethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]benzenesulfonamide has a molecular weight of 488.56 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-(2-morpholin-4-yl-2-oxoethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]benzenesulfonamide is sourced from PubChem (CID 46903386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).