(4R)-6-fluoro-4-[(2R,4S)-4-methyl-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide

C21H25FN6O3S2 — CID 157346453

About (4R)-6-fluoro-4-[(2R,4S)-4-methyl-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide

(4R)-6-fluoro-4-[(2R,4S)-4-methyl-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 157346453) has the molecular formula C21H25FN6O3S2 and a molecular weight of 492.60 g/mol. Its IUPAC name is (4R)-6-fluoro-4-[(2R,4S)-4-methyl-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

• Compound Name: (4R)-6-fluoro-4-[(2R,4S)-4-methyl-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
• PubChem CID: 157346453
• Molecular Formula: C21H25FN6O3S2
• Molecular Weight: 492.60 g/mol
• Exact Mass: 492.14
• IUPAC Name: (4R)-6-fluoro-4-[(2R,4S)-4-methyl-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
• SMILES: C[C@H]1CCN([C@@H]2CCOc3cc(S(=O)(=O)Nc4ncns4)c(F)cc32)[C@@H](c2ccnn2C)C1
• InChI: InChI=1S/C21H25FN6O3S2/c1-13-4-7-28(18(9-13)17-3-6-24-27(17)2)16-5-8-31-19-11-20(15(22)10-14(16)19)33(29,30)26-21-23-12-25-32-21/h3,6,10-13,16,18H,4-5,7-9H2,1-2H3,(H,23,25,26)/t13-,16+,18+/m0/s1
• InChIKey: BHAJOXNGYYDQSY-FDQGKXFDSA-N
• XLogP: 3.51
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.60
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4R)-6-fluoro-4-[(2R,4S)-4-methyl-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?

The IUPAC name of (4R)-6-fluoro-4-[(2R,4S)-4-methyl-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (CID 157346453) is (4R)-6-fluoro-4-[(2R,4S)-4-methyl-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.

What is the SMILES notation for (4R)-6-fluoro-4-[(2R,4S)-4-methyl-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?

The canonical SMILES for (4R)-6-fluoro-4-[(2R,4S)-4-methyl-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is C[C@H]1CCN([C@@H]2CCOc3cc(S(=O)(=O)Nc4ncns4)c(F)cc32)[C@@H](c2ccnn2C)C1.

What is the InChIKey of (4R)-6-fluoro-4-[(2R,4S)-4-methyl-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?

The InChIKey is BHAJOXNGYYDQSY-FDQGKXFDSA-N. The full InChI is InChI=1S/C21H25FN6O3S2/c1-13-4-7-28(18(9-13)17-3-6-24-27(17)2)16-5-8-31-19-11-20(15(22)10-14(16)19)33(29,30)26-21-23-12-25-32-21/h3,6,10-13,16,18H,4-5,7-9H2,1-2H3,(H,23,25,26)/t13-,16+,18+/m0/s1.

What are the key properties of (4R)-6-fluoro-4-[(2R,4S)-4-methyl-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?

(4R)-6-fluoro-4-[(2R,4S)-4-methyl-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 492.60 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-6-fluoro-4-[(2R,4S)-4-methyl-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 157346453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).