ethane;fluorobenzene;(4S)-6-fluoro-N-(1,3-thiazol-2-yl)-4-[4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromene-7-sulfinamide

C28H36F5N3O2S2 — CID 145285484

About ethane;fluorobenzene;(4S)-6-fluoro-N-(1,3-thiazol-2-yl)-4-[4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromene-7-sulfinamide

ethane;fluorobenzene;(4S)-6-fluoro-N-(1,3-thiazol-2-yl)-4-[4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromene-7-sulfinamide (PubChem CID 145285484) has the molecular formula C28H36F5N3O2S2 and a molecular weight of 605.74 g/mol. Its IUPAC name is ethane;fluorobenzene;(4S)-6-fluoro-N-(1,3-thiazol-2-yl)-4-[4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromene-7-sulfinamide.

Molecular Properties

• Compound Name: ethane;fluorobenzene;(4S)-6-fluoro-N-(1,3-thiazol-2-yl)-4-[4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromene-7-sulfinamide
• PubChem CID: 145285484
• Molecular Formula: C28H36F5N3O2S2
• Molecular Weight: 605.74 g/mol
• Exact Mass: 605.22
• IUPAC Name: ethane;fluorobenzene;(4S)-6-fluoro-N-(1,3-thiazol-2-yl)-4-[4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromene-7-sulfinamide
• SMILES: CC.CC.Fc1ccccc1.O=S(Nc1nccs1)c1cc2c(cc1F)[C@@H](N1CCC(C(F)(F)F)CC1)CCO2
• InChI: InChI=1S/C18H19F4N3O2S2.C6H5F.2C2H6/c19-13-9-12-14(25-5-1-11(2-6-25)18(20,21)22)3-7-27-15(12)10-16(13)29(26)24-17-23-4-8-28-17;7-6-4-2-1-3-5-6;2*1-2/h4,8-11,14H,1-3,5-7H2,(H,23,24);1-5H;2*1-2H3/t14-,29?;;;/m0.../s1
• InChIKey: AYUYPHSFABKDFP-QBVUURJMSA-N
• XLogP: 8.39
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.74
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethane;fluorobenzene;(4S)-6-fluoro-N-(1,3-thiazol-2-yl)-4-[4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromene-7-sulfinamide?

The IUPAC name of ethane;fluorobenzene;(4S)-6-fluoro-N-(1,3-thiazol-2-yl)-4-[4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromene-7-sulfinamide (CID 145285484) is ethane;fluorobenzene;(4S)-6-fluoro-N-(1,3-thiazol-2-yl)-4-[4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromene-7-sulfinamide.

What is the SMILES notation for ethane;fluorobenzene;(4S)-6-fluoro-N-(1,3-thiazol-2-yl)-4-[4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromene-7-sulfinamide?

The canonical SMILES for ethane;fluorobenzene;(4S)-6-fluoro-N-(1,3-thiazol-2-yl)-4-[4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromene-7-sulfinamide is CC.CC.Fc1ccccc1.O=S(Nc1nccs1)c1cc2c(cc1F)[C@@H](N1CCC(C(F)(F)F)CC1)CCO2.

What is the InChIKey of ethane;fluorobenzene;(4S)-6-fluoro-N-(1,3-thiazol-2-yl)-4-[4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromene-7-sulfinamide?

The InChIKey is AYUYPHSFABKDFP-QBVUURJMSA-N. The full InChI is InChI=1S/C18H19F4N3O2S2.C6H5F.2C2H6/c19-13-9-12-14(25-5-1-11(2-6-25)18(20,21)22)3-7-27-15(12)10-16(13)29(26)24-17-23-4-8-28-17;7-6-4-2-1-3-5-6;2*1-2/h4,8-11,14H,1-3,5-7H2,(H,23,24);1-5H;2*1-2H3/t14-,29?;;;/m0.../s1.

What are the key properties of ethane;fluorobenzene;(4S)-6-fluoro-N-(1,3-thiazol-2-yl)-4-[4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromene-7-sulfinamide?

ethane;fluorobenzene;(4S)-6-fluoro-N-(1,3-thiazol-2-yl)-4-[4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromene-7-sulfinamide has a molecular weight of 605.74 g/mol, XLogP of 8.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;fluorobenzene;(4S)-6-fluoro-N-(1,3-thiazol-2-yl)-4-[4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromene-7-sulfinamide is sourced from PubChem (CID 145285484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).