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

C23H22FN5O3S2 — CID 135284066

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

4-[(2R,4S)-4-cyano-2-(4-fluorophenyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 135284066) has the molecular formula C23H22FN5O3S2 and a molecular weight of 499.59 g/mol. Its IUPAC name is 4-[(2R,4S)-4-cyano-2-(4-fluorophenyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

• Compound Name: 4-[(2R,4S)-4-cyano-2-(4-fluorophenyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
• PubChem CID: 135284066
• Molecular Formula: C23H22FN5O3S2
• Molecular Weight: 499.59 g/mol
• Exact Mass: 499.11
• IUPAC Name: 4-[(2R,4S)-4-cyano-2-(4-fluorophenyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
• SMILES: N#C[C@H]1CCN(C2CCOc3cc(S(=O)(=O)Nc4ncns4)ccc32)[C@@H](c2ccc(F)cc2)C1
• InChI: InChI=1S/C23H22FN5O3S2/c24-17-3-1-16(2-4-17)21-11-15(13-25)7-9-29(21)20-8-10-32-22-12-18(5-6-19(20)22)34(30,31)28-23-26-14-27-33-23/h1-6,12,14-15,20-21H,7-11H2,(H,26,27,28)/t15-,20?,21+/m0/s1
• InChIKey: PHMBYEHLSFYOEV-GMTNLFQVSA-N
• XLogP: 4.28
• TPSA: 108.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.59
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[(2R,4S)-4-cyano-2-(4-fluorophenyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (CID 135284066) is 4-[(2R,4S)-4-cyano-2-(4-fluorophenyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.

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

The canonical SMILES for 4-[(2R,4S)-4-cyano-2-(4-fluorophenyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is N#C[C@H]1CCN(C2CCOc3cc(S(=O)(=O)Nc4ncns4)ccc32)[C@@H](c2ccc(F)cc2)C1.

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

The InChIKey is PHMBYEHLSFYOEV-GMTNLFQVSA-N. The full InChI is InChI=1S/C23H22FN5O3S2/c24-17-3-1-16(2-4-17)21-11-15(13-25)7-9-29(21)20-8-10-32-22-12-18(5-6-19(20)22)34(30,31)28-23-26-14-27-33-23/h1-6,12,14-15,20-21H,7-11H2,(H,26,27,28)/t15-,20?,21+/m0/s1.

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

4-[(2R,4S)-4-cyano-2-(4-fluorophenyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 499.59 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R,4S)-4-cyano-2-(4-fluorophenyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 135284066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).