4-[(3S)-4-[(2S)-2-(4-fluoro-1H-indol-3-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C25H26FN5O3S2 — CID 89404213

About 4-[(3S)-4-[(2S)-2-(4-fluoro-1H-indol-3-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[(3S)-4-[(2S)-2-(4-fluoro-1H-indol-3-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 89404213) has the molecular formula C25H26FN5O3S2 and a molecular weight of 527.65 g/mol. Its IUPAC name is 4-[(3S)-4-[(2S)-2-(4-fluoro-1H-indol-3-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[(3S)-4-[(2S)-2-(4-fluoro-1H-indol-3-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
• PubChem CID: 89404213
• Molecular Formula: C25H26FN5O3S2
• Molecular Weight: 527.65 g/mol
• Exact Mass: 527.15
• IUPAC Name: 4-[(3S)-4-[(2S)-2-(4-fluoro-1H-indol-3-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
• SMILES: C[C@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C[C@@H]1C)c1c[nH]c2cccc(F)c12
• InChI: InChI=1S/C25H26FN5O3S2/c1-16-15-30(18-6-8-19(9-7-18)36(33,34)29-25-27-10-13-35-25)11-12-31(16)24(32)17(2)20-14-28-22-5-3-4-21(26)23(20)22/h3-10,13-14,16-17,28H,11-12,15H2,1-2H3,(H,27,29)/t16-,17-/m0/s1
• InChIKey: SZRISUZWDXXJLP-IRXDYDNUSA-N
• XLogP: 4.41
• TPSA: 98.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.65
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-4-[(2S)-2-(4-fluoro-1H-indol-3-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The IUPAC name of 4-[(3S)-4-[(2S)-2-(4-fluoro-1H-indol-3-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 89404213) is 4-[(3S)-4-[(2S)-2-(4-fluoro-1H-indol-3-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

What is the SMILES notation for 4-[(3S)-4-[(2S)-2-(4-fluoro-1H-indol-3-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The canonical SMILES for 4-[(3S)-4-[(2S)-2-(4-fluoro-1H-indol-3-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is C[C@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C[C@@H]1C)c1c[nH]c2cccc(F)c12.

What is the InChIKey of 4-[(3S)-4-[(2S)-2-(4-fluoro-1H-indol-3-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The InChIKey is SZRISUZWDXXJLP-IRXDYDNUSA-N. The full InChI is InChI=1S/C25H26FN5O3S2/c1-16-15-30(18-6-8-19(9-7-18)36(33,34)29-25-27-10-13-35-25)11-12-31(16)24(32)17(2)20-14-28-22-5-3-4-21(26)23(20)22/h3-10,13-14,16-17,28H,11-12,15H2,1-2H3,(H,27,29)/t16-,17-/m0/s1.

What are the key properties of 4-[(3S)-4-[(2S)-2-(4-fluoro-1H-indol-3-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

4-[(3S)-4-[(2S)-2-(4-fluoro-1H-indol-3-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 527.65 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-4-[(2S)-2-(4-fluoro-1H-indol-3-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 89404213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).