4-[(3S)-4-[(2S)-2-(7-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen

C25H32FN5O3S2 — CID 158239157

About 4-[(3S)-4-[(2S)-2-(7-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen

4-[(3S)-4-[(2S)-2-(7-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen (PubChem CID 158239157) has the molecular formula C25H32FN5O3S2 and a molecular weight of 533.70 g/mol. Its IUPAC name is 4-[(3S)-4-[(2S)-2-(7-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen.

Molecular Properties

• Compound Name: 4-[(3S)-4-[(2S)-2-(7-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
• PubChem CID: 158239157
• Molecular Formula: C25H32FN5O3S2
• Molecular Weight: 533.70 g/mol
• Exact Mass: 533.19
• IUPAC Name: 4-[(3S)-4-[(2S)-2-(7-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
• SMILES: C[C@H]1CN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CCN1C(=O)[C@H](C)n1ccc2cccc(F)c21.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C25H26FN5O3S2.3H2/c1-17-16-29(20-6-8-21(9-7-20)36(33,34)28-25-27-11-15-35-25)13-14-30(17)24(32)18(2)31-12-10-19-4-3-5-22(26)23(19)31;;;/h3-12,15,17-18H,13-14,16H2,1-2H3,(H,27,28);3*1H/t17-,18-;;;/m0.../s1
• InChIKey: GFIIFBGEGWEUIK-NCXIRTITSA-N
• XLogP: 5.07
• TPSA: 87.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.70
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-4-[(2S)-2-(7-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?

The IUPAC name of 4-[(3S)-4-[(2S)-2-(7-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen (CID 158239157) is 4-[(3S)-4-[(2S)-2-(7-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen.

What is the SMILES notation for 4-[(3S)-4-[(2S)-2-(7-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?

The canonical SMILES for 4-[(3S)-4-[(2S)-2-(7-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen is C[C@H]1CN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CCN1C(=O)[C@H](C)n1ccc2cccc(F)c21.[H][H].[H][H].[H][H].

What is the InChIKey of 4-[(3S)-4-[(2S)-2-(7-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?

The InChIKey is GFIIFBGEGWEUIK-NCXIRTITSA-N. The full InChI is InChI=1S/C25H26FN5O3S2.3H2/c1-17-16-29(20-6-8-21(9-7-20)36(33,34)28-25-27-11-15-35-25)13-14-30(17)24(32)18(2)31-12-10-19-4-3-5-22(26)23(19)31;;;/h3-12,15,17-18H,13-14,16H2,1-2H3,(H,27,28);3*1H/t17-,18-;;;/m0.../s1.

What are the key properties of 4-[(3S)-4-[(2S)-2-(7-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?

4-[(3S)-4-[(2S)-2-(7-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen has a molecular weight of 533.70 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-4-[(2S)-2-(7-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen is sourced from PubChem (CID 158239157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).