(4S)-6-fluoro-4-[(2S)-2-(4-fluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide

C23H21F5N4O3S2 — CID 155148320

About (4S)-6-fluoro-4-[(2S)-2-(4-fluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide

(4S)-6-fluoro-4-[(2S)-2-(4-fluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 155148320) has the molecular formula C23H21F5N4O3S2 and a molecular weight of 560.57 g/mol. Its IUPAC name is (4S)-6-fluoro-4-[(2S)-2-(4-fluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

• Compound Name: (4S)-6-fluoro-4-[(2S)-2-(4-fluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
• PubChem CID: 155148320
• Molecular Formula: C23H21F5N4O3S2
• Molecular Weight: 560.57 g/mol
• Exact Mass: 560.10
• IUPAC Name: (4S)-6-fluoro-4-[(2S)-2-(4-fluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
• SMILES: O=S(=O)(Nc1nncs1)c1cc2c(cc1F)[C@@H](N1CCC(C(F)(F)F)C[C@H]1c1ccc(F)cc1)CCO2
• InChI: InChI=1S/C23H21F5N4O3S2/c24-15-3-1-13(2-4-15)19-9-14(23(26,27)28)5-7-32(19)18-6-8-35-20-11-21(17(25)10-16(18)20)37(33,34)31-22-30-29-12-36-22/h1-4,10-12,14,18-19H,5-9H2,(H,30,31)/t14?,18-,19-/m0/s1
• InChIKey: RESNGGMZLKABKV-SQJZIBIZSA-N
• XLogP: 5.46
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.57
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (4S)-6-fluoro-4-[(2S)-2-(4-fluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (CID 155148320) is (4S)-6-fluoro-4-[(2S)-2-(4-fluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.

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

The canonical SMILES for (4S)-6-fluoro-4-[(2S)-2-(4-fluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is O=S(=O)(Nc1nncs1)c1cc2c(cc1F)[C@@H](N1CCC(C(F)(F)F)C[C@H]1c1ccc(F)cc1)CCO2.

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

The InChIKey is RESNGGMZLKABKV-SQJZIBIZSA-N. The full InChI is InChI=1S/C23H21F5N4O3S2/c24-15-3-1-13(2-4-15)19-9-14(23(26,27)28)5-7-32(19)18-6-8-35-20-11-21(17(25)10-16(18)20)37(33,34)31-22-30-29-12-36-22/h1-4,10-12,14,18-19H,5-9H2,(H,30,31)/t14?,18-,19-/m0/s1.

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

(4S)-6-fluoro-4-[(2S)-2-(4-fluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 560.57 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-6-fluoro-4-[(2S)-2-(4-fluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 155148320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).