(4S)-4-[(2R)-2-(4-fluorophenyl)-4-(trifluoromethylsulfonyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide

C22H21F4N5O5S3 — CID 135284083

About (4S)-4-[(2R)-2-(4-fluorophenyl)-4-(trifluoromethylsulfonyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide

(4S)-4-[(2R)-2-(4-fluorophenyl)-4-(trifluoromethylsulfonyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 135284083) has the molecular formula C22H21F4N5O5S3 and a molecular weight of 607.63 g/mol. Its IUPAC name is (4S)-4-[(2R)-2-(4-fluorophenyl)-4-(trifluoromethylsulfonyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

• Compound Name: (4S)-4-[(2R)-2-(4-fluorophenyl)-4-(trifluoromethylsulfonyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
• PubChem CID: 135284083
• Molecular Formula: C22H21F4N5O5S3
• Molecular Weight: 607.63 g/mol
• Exact Mass: 607.06
• IUPAC Name: (4S)-4-[(2R)-2-(4-fluorophenyl)-4-(trifluoromethylsulfonyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
• SMILES: O=S(=O)(Nc1ncns1)c1ccc2c(c1)OCC[C@@H]2N1CCN(S(=O)(=O)C(F)(F)F)C[C@H]1c1ccc(F)cc1
• InChI: InChI=1S/C22H21F4N5O5S3/c23-15-3-1-14(2-4-15)19-12-30(39(34,35)22(24,25)26)8-9-31(19)18-7-10-36-20-11-16(5-6-17(18)20)38(32,33)29-21-27-13-28-37-21/h1-6,11,13,18-19H,7-10,12H2,(H,27,28,29)/t18-,19-/m0/s1
• InChIKey: ZYBCNKBPQDYQNZ-OALUTQOASA-N
• XLogP: 3.51
• TPSA: 121.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.63
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2R)-2-(4-fluorophenyl)-4-(trifluoromethylsulfonyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?

The IUPAC name of (4S)-4-[(2R)-2-(4-fluorophenyl)-4-(trifluoromethylsulfonyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (CID 135284083) is (4S)-4-[(2R)-2-(4-fluorophenyl)-4-(trifluoromethylsulfonyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.

What is the SMILES notation for (4S)-4-[(2R)-2-(4-fluorophenyl)-4-(trifluoromethylsulfonyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?

The canonical SMILES for (4S)-4-[(2R)-2-(4-fluorophenyl)-4-(trifluoromethylsulfonyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is O=S(=O)(Nc1ncns1)c1ccc2c(c1)OCC[C@@H]2N1CCN(S(=O)(=O)C(F)(F)F)C[C@H]1c1ccc(F)cc1.

What is the InChIKey of (4S)-4-[(2R)-2-(4-fluorophenyl)-4-(trifluoromethylsulfonyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?

The InChIKey is ZYBCNKBPQDYQNZ-OALUTQOASA-N. The full InChI is InChI=1S/C22H21F4N5O5S3/c23-15-3-1-14(2-4-15)19-12-30(39(34,35)22(24,25)26)8-9-31(19)18-7-10-36-20-11-16(5-6-17(18)20)38(32,33)29-21-27-13-28-37-21/h1-6,11,13,18-19H,7-10,12H2,(H,27,28,29)/t18-,19-/m0/s1.

What are the key properties of (4S)-4-[(2R)-2-(4-fluorophenyl)-4-(trifluoromethylsulfonyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?

(4S)-4-[(2R)-2-(4-fluorophenyl)-4-(trifluoromethylsulfonyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 607.63 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[(2R)-2-(4-fluorophenyl)-4-(trifluoromethylsulfonyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 135284083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).