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

C26H27ClF3N5O3S2 — CID 59466203

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

4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzenesulfonamide (PubChem CID 59466203) has the molecular formula C26H27ClF3N5O3S2 and a molecular weight of 614.12 g/mol. Its IUPAC name is 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzenesulfonamide
• PubChem CID: 59466203
• Molecular Formula: C26H27ClF3N5O3S2
• Molecular Weight: 614.12 g/mol
• Exact Mass: 613.12
• IUPAC Name: 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzenesulfonamide
• SMILES: C[C@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nc(C(F)(F)F)cs3)cc2)CC1)N1CCCc2cc(Cl)ccc21
• InChI: InChI=1S/C26H27ClF3N5O3S2/c1-17(35-10-2-3-18-15-19(27)4-9-22(18)35)24(36)34-13-11-33(12-14-34)20-5-7-21(8-6-20)40(37,38)32-25-31-23(16-39-25)26(28,29)30/h4-9,15-17H,2-3,10-14H2,1H3,(H,31,32)/t17-/m1/s1
• InChIKey: YKSGZPQCANPSAK-QGZVFWFLSA-N
• XLogP: 5.11
• TPSA: 85.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.12
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzenesulfonamide (CID 59466203) is 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzenesulfonamide.

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

The canonical SMILES for 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzenesulfonamide is C[C@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nc(C(F)(F)F)cs3)cc2)CC1)N1CCCc2cc(Cl)ccc21.

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

The InChIKey is YKSGZPQCANPSAK-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H27ClF3N5O3S2/c1-17(35-10-2-3-18-15-19(27)4-9-22(18)35)24(36)34-13-11-33(12-14-34)20-5-7-21(8-6-20)40(37,38)32-25-31-23(16-39-25)26(28,29)30/h4-9,15-17H,2-3,10-14H2,1H3,(H,31,32)/t17-/m1/s1.

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

4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzenesulfonamide has a molecular weight of 614.12 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 59466203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).