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

C24H27FN2O7S — CID 54648425

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

N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-(2-morpholin-4-yl-2-oxoethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-4-fluorobenzenesulfonamide (PubChem CID 54648425) has the molecular formula C24H27FN2O7S and a molecular weight of 506.55 g/mol. Its IUPAC name is N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-(2-morpholin-4-yl-2-oxoethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-4-fluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-(2-morpholin-4-yl-2-oxoethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-4-fluorobenzenesulfonamide
• PubChem CID: 54648425
• Molecular Formula: C24H27FN2O7S
• Molecular Weight: 506.55 g/mol
• Exact Mass: 506.15
• IUPAC Name: N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-(2-morpholin-4-yl-2-oxoethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-4-fluorobenzenesulfonamide
• SMILES: O=C(C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)N1CCOCC1
• InChI: InChI=1S/C24H27FN2O7S/c25-15-1-4-18(5-2-15)35(30,31)26-16-3-6-21-19(11-16)20-12-17(33-22(14-28)24(20)34-21)13-23(29)27-7-9-32-10-8-27/h1-6,11,17,20,22,24,26,28H,7-10,12-14H2/t17-,20-,22-,24+/m0/s1
• InChIKey: VXHQKWZINWSVBF-LGCHTUQSSA-N
• XLogP: 1.87
• TPSA: 114.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.55
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-(2-morpholin-4-yl-2-oxoethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-4-fluorobenzenesulfonamide?

The IUPAC name of N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-(2-morpholin-4-yl-2-oxoethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-4-fluorobenzenesulfonamide (CID 54648425) is N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-(2-morpholin-4-yl-2-oxoethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-4-fluorobenzenesulfonamide.

What is the SMILES notation for N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-(2-morpholin-4-yl-2-oxoethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-4-fluorobenzenesulfonamide?

The canonical SMILES for N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-(2-morpholin-4-yl-2-oxoethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-4-fluorobenzenesulfonamide is O=C(C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)N1CCOCC1.

What is the InChIKey of N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-(2-morpholin-4-yl-2-oxoethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-4-fluorobenzenesulfonamide?

The InChIKey is VXHQKWZINWSVBF-LGCHTUQSSA-N. The full InChI is InChI=1S/C24H27FN2O7S/c25-15-1-4-18(5-2-15)35(30,31)26-16-3-6-21-19(11-16)20-12-17(33-22(14-28)24(20)34-21)13-23(29)27-7-9-32-10-8-27/h1-6,11,17,20,22,24,26,28H,7-10,12-14H2/t17-,20-,22-,24+/m0/s1.

What are the key properties of N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-(2-morpholin-4-yl-2-oxoethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-4-fluorobenzenesulfonamide?

N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-(2-morpholin-4-yl-2-oxoethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-4-fluorobenzenesulfonamide has a molecular weight of 506.55 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-(2-morpholin-4-yl-2-oxoethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 54648425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).