2-hydroxy-N-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]ethanesulfonamide;methyl 2-[[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]acetate

C49H52N8O9S4 — CID 159624340

About 2-hydroxy-N-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]ethanesulfonamide;methyl 2-[[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]acetate

2-hydroxy-N-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]ethanesulfonamide;methyl 2-[[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]acetate (PubChem CID 159624340) has the molecular formula C49H52N8O9S4 and a molecular weight of 1025.27 g/mol. Its IUPAC name is 2-hydroxy-N-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]ethanesulfonamide;methyl 2-[[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]acetate.

Molecular Properties

• Compound Name: 2-hydroxy-N-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]ethanesulfonamide;methyl 2-[[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]acetate
• PubChem CID: 159624340
• Molecular Formula: C49H52N8O9S4
• Molecular Weight: 1025.27 g/mol
• Exact Mass: 1024.27
• IUPAC Name: 2-hydroxy-N-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]ethanesulfonamide;methyl 2-[[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]acetate
• SMILES: [C-]#[N+]c1cc(-c2nnc(-c3cccc4c3CCC[C@H]4NS(=O)(=O)CC(=O)OC)s2)ccc1OC(C)C.[C-]#[N+]c1cc(-c2nnc(-c3cccc4c3CCC[C@H]4NS(=O)(=O)CCO)s2)ccc1OC(C)C
• InChI: InChI=1S/C25H26N4O5S2.C24H26N4O4S2/c1-15(2)34-22-12-11-16(13-21(22)26-3)24-27-28-25(35-24)19-9-5-8-18-17(19)7-6-10-20(18)29-36(31,32)14-23(30)33-4;1-15(2)32-22-11-10-16(14-21(22)25-3)23-26-27-24(33-23)19-8-4-7-18-17(19)6-5-9-20(18)28-34(30,31)13-12-29/h5,8-9,11-13,15,20,29H,6-7,10,14H2,1-2,4H3;4,7-8,10-11,14-15,20,28-29H,5-6,9,12-13H2,1-2H3/t2*20-/m11/s1
• InChIKey: MOHHUKMMEWIPFF-DKGNBFFWSA-N
• XLogP: 9.18
• TPSA: 217.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1025.27
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]ethanesulfonamide;methyl 2-[[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]acetate?

The IUPAC name of 2-hydroxy-N-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]ethanesulfonamide;methyl 2-[[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]acetate (CID 159624340) is 2-hydroxy-N-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]ethanesulfonamide;methyl 2-[[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]acetate.

What is the SMILES notation for 2-hydroxy-N-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]ethanesulfonamide;methyl 2-[[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]acetate?

The canonical SMILES for 2-hydroxy-N-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]ethanesulfonamide;methyl 2-[[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]acetate is [C-]#[N+]c1cc(-c2nnc(-c3cccc4c3CCC[C@H]4NS(=O)(=O)CC(=O)OC)s2)ccc1OC(C)C.[C-]#[N+]c1cc(-c2nnc(-c3cccc4c3CCC[C@H]4NS(=O)(=O)CCO)s2)ccc1OC(C)C.

What is the InChIKey of 2-hydroxy-N-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]ethanesulfonamide;methyl 2-[[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]acetate?

The InChIKey is MOHHUKMMEWIPFF-DKGNBFFWSA-N. The full InChI is InChI=1S/C25H26N4O5S2.C24H26N4O4S2/c1-15(2)34-22-12-11-16(13-21(22)26-3)24-27-28-25(35-24)19-9-5-8-18-17(19)7-6-10-20(18)29-36(31,32)14-23(30)33-4;1-15(2)32-22-11-10-16(14-21(22)25-3)23-26-27-24(33-23)19-8-4-7-18-17(19)6-5-9-20(18)28-34(30,31)13-12-29/h5,8-9,11-13,15,20,29H,6-7,10,14H2,1-2,4H3;4,7-8,10-11,14-15,20,28-29H,5-6,9,12-13H2,1-2H3/t2*20-/m11/s1.

What are the key properties of 2-hydroxy-N-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]ethanesulfonamide;methyl 2-[[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]acetate?

2-hydroxy-N-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]ethanesulfonamide;methyl 2-[[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]acetate has a molecular weight of 1025.27 g/mol, XLogP of 9.18, 16 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-N-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]ethanesulfonamide;methyl 2-[[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]acetate is sourced from PubChem (CID 159624340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).