3-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C25H28ClN5O3S2 — CID 58215267

About 3-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

3-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 58215267) has the molecular formula C25H28ClN5O3S2 and a molecular weight of 546.12 g/mol. Its IUPAC name is 3-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 3-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
• PubChem CID: 58215267
• Molecular Formula: C25H28ClN5O3S2
• Molecular Weight: 546.12 g/mol
• Exact Mass: 545.13
• IUPAC Name: 3-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
• SMILES: C[C@@H](C(=O)N1CCN(c2cccc(S(=O)(=O)Nc3nccs3)c2)CC1)N1CCCc2cc(Cl)ccc21
• InChI: InChI=1S/C25H28ClN5O3S2/c1-18(31-10-3-4-19-16-20(26)7-8-23(19)31)24(32)30-13-11-29(12-14-30)21-5-2-6-22(17-21)36(33,34)28-25-27-9-15-35-25/h2,5-9,15-18H,3-4,10-14H2,1H3,(H,27,28)/t18-/m0/s1
• InChIKey: BTSAGXPTSQLUMU-SFHVURJKSA-N
• XLogP: 4.09
• TPSA: 85.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.12
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The IUPAC name of 3-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 58215267) is 3-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

What is the SMILES notation for 3-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The canonical SMILES for 3-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is C[C@@H](C(=O)N1CCN(c2cccc(S(=O)(=O)Nc3nccs3)c2)CC1)N1CCCc2cc(Cl)ccc21.

What is the InChIKey of 3-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The InChIKey is BTSAGXPTSQLUMU-SFHVURJKSA-N. The full InChI is InChI=1S/C25H28ClN5O3S2/c1-18(31-10-3-4-19-16-20(26)7-8-23(19)31)24(32)30-13-11-29(12-14-30)21-5-2-6-22(17-21)36(33,34)28-25-27-9-15-35-25/h2,5-9,15-18H,3-4,10-14H2,1H3,(H,27,28)/t18-/m0/s1.

What are the key properties of 3-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

3-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 546.12 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 58215267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).