4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C24H25ClN6O4S2 — CID 58215220

About 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 58215220) has the molecular formula C24H25ClN6O4S2 and a molecular weight of 561.09 g/mol. Its IUPAC name is 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
• PubChem CID: 58215220
• Molecular Formula: C24H25ClN6O4S2
• Molecular Weight: 561.09 g/mol
• Exact Mass: 560.11
• IUPAC Name: 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
• SMILES: C[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ncns3)cc2)C(=O)C1)N1CCCc2cc(Cl)ccc21
• InChI: InChI=1S/C24H25ClN6O4S2/c1-16(30-10-2-3-17-13-18(25)4-9-21(17)30)23(33)29-11-12-31(22(32)14-29)19-5-7-20(8-6-19)37(34,35)28-24-26-15-27-36-24/h4-9,13,15-16H,2-3,10-12,14H2,1H3,(H,26,27,28)/t16-/m0/s1
• InChIKey: KGPTVUARJHVKJQ-INIZCTEOSA-N
• XLogP: 3.01
• TPSA: 115.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.09
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?

The IUPAC name of 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 58215220) is 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

What is the SMILES notation for 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?

The canonical SMILES for 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is C[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ncns3)cc2)C(=O)C1)N1CCCc2cc(Cl)ccc21.

What is the InChIKey of 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?

The InChIKey is KGPTVUARJHVKJQ-INIZCTEOSA-N. The full InChI is InChI=1S/C24H25ClN6O4S2/c1-16(30-10-2-3-17-13-18(25)4-9-21(17)30)23(33)29-11-12-31(22(32)14-29)19-5-7-20(8-6-19)37(34,35)28-24-26-15-27-36-24/h4-9,13,15-16H,2-3,10-12,14H2,1H3,(H,26,27,28)/t16-/m0/s1.

What are the key properties of 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?

4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 561.09 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 58215220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).