4-[1-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C25H25FN4O3S2 — CID 58215087

About 4-[1-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[1-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 58215087) has the molecular formula C25H25FN4O3S2 and a molecular weight of 512.63 g/mol. Its IUPAC name is 4-[1-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[1-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
• PubChem CID: 58215087
• Molecular Formula: C25H25FN4O3S2
• Molecular Weight: 512.63 g/mol
• Exact Mass: 512.14
• IUPAC Name: 4-[1-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
• SMILES: C[C@@H](C(=O)N1CCC(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CC1)n1ccc2c(F)cccc21
• InChI: InChI=1S/C25H25FN4O3S2/c1-17(30-15-11-21-22(26)3-2-4-23(21)30)24(31)29-13-9-19(10-14-29)18-5-7-20(8-6-18)35(32,33)28-25-27-12-16-34-25/h2-8,11-12,15-17,19H,9-10,13-14H2,1H3,(H,27,28)/t17-/m0/s1
• InChIKey: OHVJKNYNXXSGCB-KRWDZBQOSA-N
• XLogP: 5.00
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.63
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The IUPAC name of 4-[1-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 58215087) is 4-[1-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

What is the SMILES notation for 4-[1-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The canonical SMILES for 4-[1-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is C[C@@H](C(=O)N1CCC(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CC1)n1ccc2c(F)cccc21.

What is the InChIKey of 4-[1-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The InChIKey is OHVJKNYNXXSGCB-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H25FN4O3S2/c1-17(30-15-11-21-22(26)3-2-4-23(21)30)24(31)29-13-9-19(10-14-29)18-5-7-20(8-6-18)35(32,33)28-25-27-12-16-34-25/h2-8,11-12,15-17,19H,9-10,13-14H2,1H3,(H,27,28)/t17-/m0/s1.

What are the key properties of 4-[1-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

4-[1-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 512.63 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 58215087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).