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

C28H29ClF3N5O3S — CID 58215458

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

4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide (PubChem CID 58215458) has the molecular formula C28H29ClF3N5O3S and a molecular weight of 608.09 g/mol. Its IUPAC name is 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide
• PubChem CID: 58215458
• Molecular Formula: C28H29ClF3N5O3S
• Molecular Weight: 608.09 g/mol
• Exact Mass: 607.16
• IUPAC Name: 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide
• SMILES: C[C@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)n3)cc2)CC1)N1CCCc2cc(Cl)ccc21
• InChI: InChI=1S/C28H29ClF3N5O3S/c1-19(37-13-3-4-20-18-21(29)7-12-24(20)37)27(38)36-16-14-35(15-17-36)22-8-10-23(11-9-22)41(39,40)34-26-6-2-5-25(33-26)28(30,31)32/h2,5-12,18-19H,3-4,13-17H2,1H3,(H,33,34)/t19-/m1/s1
• InChIKey: CZSVFDIPUQIWAU-LJQANCHMSA-N
• XLogP: 5.04
• TPSA: 85.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.09
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[6-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide?

The IUPAC name of 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide (CID 58215458) is 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]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-[6-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide?

The canonical SMILES for 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide is C[C@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)n3)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-[6-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide?

The InChIKey is CZSVFDIPUQIWAU-LJQANCHMSA-N. The full InChI is InChI=1S/C28H29ClF3N5O3S/c1-19(37-13-3-4-20-18-21(29)7-12-24(20)37)27(38)36-16-14-35(15-17-36)22-8-10-23(11-9-22)41(39,40)34-26-6-2-5-25(33-26)28(30,31)32/h2,5-12,18-19H,3-4,13-17H2,1H3,(H,33,34)/t19-/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-[6-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide?

4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide has a molecular weight of 608.09 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-[6-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 58215458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).