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

C26H36ClN5O4S2 — CID 160544243

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

4-[(3S)-4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen (PubChem CID 160544243) has the molecular formula C26H36ClN5O4S2 and a molecular weight of 582.19 g/mol. Its IUPAC name is 4-[(3S)-4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen.

Molecular Properties

• Compound Name: 4-[(3S)-4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
• PubChem CID: 160544243
• Molecular Formula: C26H36ClN5O4S2
• Molecular Weight: 582.19 g/mol
• Exact Mass: 581.19
• IUPAC Name: 4-[(3S)-4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
• SMILES: C[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C[C@H]1CO)N1CCCc2cc(Cl)ccc21.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C26H30ClN5O4S2.3H2/c1-18(31-11-2-3-19-15-20(27)4-9-24(19)31)25(34)32-13-12-30(16-22(32)17-33)21-5-7-23(8-6-21)38(35,36)29-26-28-10-14-37-26;;;/h4-10,14-15,18,22,33H,2-3,11-13,16-17H2,1H3,(H,28,29);3*1H/t18-,22-;;;/m0.../s1
• InChIKey: QXFAPRXPJYLDBC-MAXNDENZSA-N
• XLogP: 4.19
• TPSA: 106.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.19
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[(3S)-4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen (CID 160544243) is 4-[(3S)-4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen.

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

The canonical SMILES for 4-[(3S)-4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen is C[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C[C@H]1CO)N1CCCc2cc(Cl)ccc21.[H][H].[H][H].[H][H].

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

The InChIKey is QXFAPRXPJYLDBC-MAXNDENZSA-N. The full InChI is InChI=1S/C26H30ClN5O4S2.3H2/c1-18(31-11-2-3-19-15-20(27)4-9-24(19)31)25(34)32-13-12-30(16-22(32)17-33)21-5-7-23(8-6-21)38(35,36)29-26-28-10-14-37-26;;;/h4-10,14-15,18,22,33H,2-3,11-13,16-17H2,1H3,(H,28,29);3*1H/t18-,22-;;;/m0.../s1.

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

4-[(3S)-4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen has a molecular weight of 582.19 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen is sourced from PubChem (CID 160544243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).