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

C23H22F4N4O3S2 — CID 135284081

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

4-[(2S,4S)-2-(4-fluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 135284081) has the molecular formula C23H22F4N4O3S2 and a molecular weight of 542.58 g/mol. Its IUPAC name is 4-[(2S,4S)-2-(4-fluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

• Compound Name: 4-[(2S,4S)-2-(4-fluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
• PubChem CID: 135284081
• Molecular Formula: C23H22F4N4O3S2
• Molecular Weight: 542.58 g/mol
• Exact Mass: 542.11
• IUPAC Name: 4-[(2S,4S)-2-(4-fluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
• SMILES: O=S(=O)(Nc1ncns1)c1ccc2c(c1)OCCC2N1CC[C@H](C(F)(F)F)C[C@H]1c1ccc(F)cc1
• InChI: InChI=1S/C23H22F4N4O3S2/c24-16-3-1-14(2-4-16)20-11-15(23(25,26)27)7-9-31(20)19-8-10-34-21-12-17(5-6-18(19)21)36(32,33)30-22-28-13-29-35-22/h1-6,12-13,15,19-20H,7-11H2,(H,28,29,30)/t15-,19?,20-/m0/s1
• InChIKey: GVGJCHPGYMIRFO-VBSNWNEZSA-N
• XLogP: 5.32
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.58
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[(2S,4S)-2-(4-fluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (CID 135284081) is 4-[(2S,4S)-2-(4-fluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.

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

The canonical SMILES for 4-[(2S,4S)-2-(4-fluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is O=S(=O)(Nc1ncns1)c1ccc2c(c1)OCCC2N1CC[C@H](C(F)(F)F)C[C@H]1c1ccc(F)cc1.

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

The InChIKey is GVGJCHPGYMIRFO-VBSNWNEZSA-N. The full InChI is InChI=1S/C23H22F4N4O3S2/c24-16-3-1-14(2-4-16)20-11-15(23(25,26)27)7-9-31(20)19-8-10-34-21-12-17(5-6-18(19)21)36(32,33)30-22-28-13-29-35-22/h1-6,12-13,15,19-20H,7-11H2,(H,28,29,30)/t15-,19?,20-/m0/s1.

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

4-[(2S,4S)-2-(4-fluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 542.58 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,4S)-2-(4-fluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 135284081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).