tert-butyl (3R)-3-(4-fluorophenyl)-4-[(4S)-7-(1,2,4-thiadiazol-5-ylsulfamoyl)-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate;(4S)-4-[(2R)-2-(4-fluorophenyl)-4-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-4-[(2R)-2-(4-fluorophenyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-4-[(2R)-2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[(2R)-2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide

C115H122F11N25O17S10 — CID 158595128

About tert-butyl (3R)-3-(4-fluorophenyl)-4-[(4S)-7-(1,2,4-thiadiazol-5-ylsulfamoyl)-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate;(4S)-4-[(2R)-2-(4-fluorophenyl)-4-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-4-[(2R)-2-(4-fluorophenyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-4-[(2R)-2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[(2R)-2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide

tert-butyl (3R)-3-(4-fluorophenyl)-4-[(4S)-7-(1,2,4-thiadiazol-5-ylsulfamoyl)-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate;(4S)-4-[(2R)-2-(4-fluorophenyl)-4-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-4-[(2R)-2-(4-fluorophenyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-4-[(2R)-2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[(2R)-2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 158595128) has the molecular formula C115H122F11N25O17S10 and a molecular weight of 2656.05 g/mol. Its IUPAC name is tert-butyl (3R)-3-(4-fluorophenyl)-4-[(4S)-7-(1,2,4-thiadiazol-5-ylsulfamoyl)-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate;(4S)-4-[(2R)-2-(4-fluorophenyl)-4-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-4-[(2R)-2-(4-fluorophenyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-4-[(2R)-2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[(2R)-2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-(4-fluorophenyl)-4-[(4S)-7-(1,2,4-thiadiazol-5-ylsulfamoyl)-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate;(4S)-4-[(2R)-2-(4-fluorophenyl)-4-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-4-[(2R)-2-(4-fluorophenyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-4-[(2R)-2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[(2R)-2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
• PubChem CID: 158595128
• Molecular Formula: C115H122F11N25O17S10
• Molecular Weight: 2656.05 g/mol
• Exact Mass: 2653.65
• IUPAC Name: tert-butyl (3R)-3-(4-fluorophenyl)-4-[(4S)-7-(1,2,4-thiadiazol-5-ylsulfamoyl)-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate;(4S)-4-[(2R)-2-(4-fluorophenyl)-4-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-4-[(2R)-2-(4-fluorophenyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-4-[(2R)-2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[(2R)-2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
• SMILES: CC(C)(C)OC(=O)N1CCN([C@H]2CCOc3cc(S(=O)(=O)Nc4ncns4)ccc32)[C@H](c2ccc(F)cc2)C1.CN1CCN([C@H]2CCOc3cc(S(=O)(=O)Nc4ncns4)ccc32)[C@H](c2ccc(F)cc2)C1.O=S(=O)(Nc1ncns1)c1ccc2c(c1)OCC[C@@H]2N1CCN(CC(F)(F)F)C[C@H]1c1ccc(F)cc1.O=S(=O)(Nc1ncns1)c1ccc2c(c1)OCC[C@@H]2N1CCNC[C@H]1c1ccc(F)cc1.O=S(=O)(Nc1ncns1)c1ccc2c(c1)OCC[C@H]2N1CCN(CC(F)(F)F)C[C@H]1c1ccc(F)cc1
• InChI: InChI=1S/C26H30FN5O5S2.2C23H23F4N5O3S2.C22H24FN5O3S2.C21H22FN5O3S2/c1-26(2,3)37-25(33)31-11-12-32(22(15-31)17-4-6-18(27)7-5-17)21-10-13-36-23-14-19(8-9-20(21)23)39(34,35)30-24-28-16-29-38-24;2*24-16-3-1-15(2-4-16)20-12-31(13-23(25,26)27)8-9-32(20)19-7-10-35-21-11-17(5-6-18(19)21)37(33,34)30-22-28-14-29-36-22;1-27-9-10-28(20(13-27)15-2-4-16(23)5-3-15)19-8-11-31-21-12-17(6-7-18(19)21)33(29,30)26-22-24-14-25-32-22;22-15-3-1-14(2-4-15)19-12-23-8-9-27(19)18-7-10-30-20-11-16(5-6-17(18)20)32(28,29)26-21-24-13-25-31-21/h4-9,14,16,21-22H,10-13,15H2,1-3H3,(H,28,29,30);2*1-6,11,14,19-20H,7-10,12-13H2,(H,28,29,30);2-7,12,14,19-20H,8-11,13H2,1H3,(H,24,25,26);1-6,11,13,18-19,23H,7-10,12H2,(H,24,25,26)/t21-,22-;19-,20+;2*19-,20-;18-,19-/m01000/s1
• InChIKey: HUXYBKLTZBTVNX-DUFUWVKESA-N
• XLogP: 19.28
• TPSA: 473.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 41
• Rotatable Bonds: 27
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2656.05
LogP ≤ 5	19.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	41

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(4-fluorophenyl)-4-[(4S)-7-(1,2,4-thiadiazol-5-ylsulfamoyl)-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate;(4S)-4-[(2R)-2-(4-fluorophenyl)-4-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-4-[(2R)-2-(4-fluorophenyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-4-[(2R)-2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[(2R)-2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?

The IUPAC name of tert-butyl (3R)-3-(4-fluorophenyl)-4-[(4S)-7-(1,2,4-thiadiazol-5-ylsulfamoyl)-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate;(4S)-4-[(2R)-2-(4-fluorophenyl)-4-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-4-[(2R)-2-(4-fluorophenyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-4-[(2R)-2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[(2R)-2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (CID 158595128) is tert-butyl (3R)-3-(4-fluorophenyl)-4-[(4S)-7-(1,2,4-thiadiazol-5-ylsulfamoyl)-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate;(4S)-4-[(2R)-2-(4-fluorophenyl)-4-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-4-[(2R)-2-(4-fluorophenyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-4-[(2R)-2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[(2R)-2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.

What is the SMILES notation for tert-butyl (3R)-3-(4-fluorophenyl)-4-[(4S)-7-(1,2,4-thiadiazol-5-ylsulfamoyl)-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate;(4S)-4-[(2R)-2-(4-fluorophenyl)-4-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-4-[(2R)-2-(4-fluorophenyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-4-[(2R)-2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[(2R)-2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?

The canonical SMILES for tert-butyl (3R)-3-(4-fluorophenyl)-4-[(4S)-7-(1,2,4-thiadiazol-5-ylsulfamoyl)-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate;(4S)-4-[(2R)-2-(4-fluorophenyl)-4-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-4-[(2R)-2-(4-fluorophenyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-4-[(2R)-2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[(2R)-2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is CC(C)(C)OC(=O)N1CCN([C@H]2CCOc3cc(S(=O)(=O)Nc4ncns4)ccc32)[C@H](c2ccc(F)cc2)C1.CN1CCN([C@H]2CCOc3cc(S(=O)(=O)Nc4ncns4)ccc32)[C@H](c2ccc(F)cc2)C1.O=S(=O)(Nc1ncns1)c1ccc2c(c1)OCC[C@@H]2N1CCN(CC(F)(F)F)C[C@H]1c1ccc(F)cc1.O=S(=O)(Nc1ncns1)c1ccc2c(c1)OCC[C@@H]2N1CCNC[C@H]1c1ccc(F)cc1.O=S(=O)(Nc1ncns1)c1ccc2c(c1)OCC[C@H]2N1CCN(CC(F)(F)F)C[C@H]1c1ccc(F)cc1.

What is the InChIKey of tert-butyl (3R)-3-(4-fluorophenyl)-4-[(4S)-7-(1,2,4-thiadiazol-5-ylsulfamoyl)-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate;(4S)-4-[(2R)-2-(4-fluorophenyl)-4-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-4-[(2R)-2-(4-fluorophenyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-4-[(2R)-2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[(2R)-2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?

The InChIKey is HUXYBKLTZBTVNX-DUFUWVKESA-N. The full InChI is InChI=1S/C26H30FN5O5S2.2C23H23F4N5O3S2.C22H24FN5O3S2.C21H22FN5O3S2/c1-26(2,3)37-25(33)31-11-12-32(22(15-31)17-4-6-18(27)7-5-17)21-10-13-36-23-14-19(8-9-20(21)23)39(34,35)30-24-28-16-29-38-24;2*24-16-3-1-15(2-4-16)20-12-31(13-23(25,26)27)8-9-32(20)19-7-10-35-21-11-17(5-6-18(19)21)37(33,34)30-22-28-14-29-36-22;1-27-9-10-28(20(13-27)15-2-4-16(23)5-3-15)19-8-11-31-21-12-17(6-7-18(19)21)33(29,30)26-22-24-14-25-32-22;22-15-3-1-14(2-4-15)19-12-23-8-9-27(19)18-7-10-30-20-11-16(5-6-17(18)20)32(28,29)26-21-24-13-25-31-21/h4-9,14,16,21-22H,10-13,15H2,1-3H3,(H,28,29,30);2*1-6,11,14,19-20H,7-10,12-13H2,(H,28,29,30);2-7,12,14,19-20H,8-11,13H2,1H3,(H,24,25,26);1-6,11,13,18-19,23H,7-10,12H2,(H,24,25,26)/t21-,22-;19-,20+;2*19-,20-;18-,19-/m01000/s1.

What are the key properties of tert-butyl (3R)-3-(4-fluorophenyl)-4-[(4S)-7-(1,2,4-thiadiazol-5-ylsulfamoyl)-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate;(4S)-4-[(2R)-2-(4-fluorophenyl)-4-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-4-[(2R)-2-(4-fluorophenyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-4-[(2R)-2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[(2R)-2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?

tert-butyl (3R)-3-(4-fluorophenyl)-4-[(4S)-7-(1,2,4-thiadiazol-5-ylsulfamoyl)-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate;(4S)-4-[(2R)-2-(4-fluorophenyl)-4-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-4-[(2R)-2-(4-fluorophenyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-4-[(2R)-2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[(2R)-2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 2656.05 g/mol, XLogP of 19.28, 27 rotatable bonds, 6 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-(4-fluorophenyl)-4-[(4S)-7-(1,2,4-thiadiazol-5-ylsulfamoyl)-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate;(4S)-4-[(2R)-2-(4-fluorophenyl)-4-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-4-[(2R)-2-(4-fluorophenyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-4-[(2R)-2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[(2R)-2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 158595128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).