tert-butyl 3-[2-[7-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]-3-pyridinyl]quinoxalin-2-yl]ethyl]piperidine-1-carboxylate;N-[2-chloro-5-[3-(2-cyclohexylethyl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide

C58H59Cl2F2N9O6S2 — CID 160859960

About tert-butyl 3-[2-[7-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]-3-pyridinyl]quinoxalin-2-yl]ethyl]piperidine-1-carboxylate;N-[2-chloro-5-[3-(2-cyclohexylethyl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide

tert-butyl 3-[2-[7-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]-3-pyridinyl]quinoxalin-2-yl]ethyl]piperidine-1-carboxylate;N-[2-chloro-5-[3-(2-cyclohexylethyl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide (PubChem CID 160859960) has the molecular formula C58H59Cl2F2N9O6S2 and a molecular weight of 1151.20 g/mol. Its IUPAC name is tert-butyl 3-[2-[7-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]-3-pyridinyl]quinoxalin-2-yl]ethyl]piperidine-1-carboxylate;N-[2-chloro-5-[3-(2-cyclohexylethyl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[7-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]-3-pyridinyl]quinoxalin-2-yl]ethyl]piperidine-1-carboxylate;N-[2-chloro-5-[3-(2-cyclohexylethyl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
• PubChem CID: 160859960
• Molecular Formula: C58H59Cl2F2N9O6S2
• Molecular Weight: 1151.20 g/mol
• Exact Mass: 1149.34
• IUPAC Name: tert-butyl 3-[2-[7-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]-3-pyridinyl]quinoxalin-2-yl]ethyl]piperidine-1-carboxylate;N-[2-chloro-5-[3-(2-cyclohexylethyl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
• SMILES: CC(C)(C)OC(=O)N1CCCC(CCc2cnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5)c4)cc3n2)C1.O=S(=O)(Nc1cc(-c2ccc3ncc(CCC4CCCCC4)nc3c2)cnc1Cl)c1ccc(F)cc1
• InChI: InChI=1S/C31H33ClFN5O4S.C27H26ClFN4O2S/c1-31(2,3)42-30(39)38-14-4-5-20(19-38)6-10-24-18-34-26-13-7-21(15-27(26)36-24)22-16-28(29(32)35-17-22)37-43(40,41)25-11-8-23(33)9-12-25;28-27-26(33-36(34,35)23-11-8-21(29)9-12-23)15-20(16-31-27)19-7-13-24-25(14-19)32-22(17-30-24)10-6-18-4-2-1-3-5-18/h7-9,11-13,15-18,20,37H,4-6,10,14,19H2,1-3H3;7-9,11-18,33H,1-6,10H2
• InChIKey: SKITWSZQDVMBAI-UHFFFAOYSA-N
• XLogP: 13.66
• TPSA: 199.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1151.20
LogP ≤ 5	13.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[7-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]-3-pyridinyl]quinoxalin-2-yl]ethyl]piperidine-1-carboxylate;N-[2-chloro-5-[3-(2-cyclohexylethyl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?

The IUPAC name of tert-butyl 3-[2-[7-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]-3-pyridinyl]quinoxalin-2-yl]ethyl]piperidine-1-carboxylate;N-[2-chloro-5-[3-(2-cyclohexylethyl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide (CID 160859960) is tert-butyl 3-[2-[7-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]-3-pyridinyl]quinoxalin-2-yl]ethyl]piperidine-1-carboxylate;N-[2-chloro-5-[3-(2-cyclohexylethyl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide.

What is the SMILES notation for tert-butyl 3-[2-[7-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]-3-pyridinyl]quinoxalin-2-yl]ethyl]piperidine-1-carboxylate;N-[2-chloro-5-[3-(2-cyclohexylethyl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?

The canonical SMILES for tert-butyl 3-[2-[7-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]-3-pyridinyl]quinoxalin-2-yl]ethyl]piperidine-1-carboxylate;N-[2-chloro-5-[3-(2-cyclohexylethyl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide is CC(C)(C)OC(=O)N1CCCC(CCc2cnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5)c4)cc3n2)C1.O=S(=O)(Nc1cc(-c2ccc3ncc(CCC4CCCCC4)nc3c2)cnc1Cl)c1ccc(F)cc1.

What is the InChIKey of tert-butyl 3-[2-[7-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]-3-pyridinyl]quinoxalin-2-yl]ethyl]piperidine-1-carboxylate;N-[2-chloro-5-[3-(2-cyclohexylethyl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?

The InChIKey is SKITWSZQDVMBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClFN5O4S.C27H26ClFN4O2S/c1-31(2,3)42-30(39)38-14-4-5-20(19-38)6-10-24-18-34-26-13-7-21(15-27(26)36-24)22-16-28(29(32)35-17-22)37-43(40,41)25-11-8-23(33)9-12-25;28-27-26(33-36(34,35)23-11-8-21(29)9-12-23)15-20(16-31-27)19-7-13-24-25(14-19)32-22(17-30-24)10-6-18-4-2-1-3-5-18/h7-9,11-13,15-18,20,37H,4-6,10,14,19H2,1-3H3;7-9,11-18,33H,1-6,10H2.

What are the key properties of tert-butyl 3-[2-[7-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]-3-pyridinyl]quinoxalin-2-yl]ethyl]piperidine-1-carboxylate;N-[2-chloro-5-[3-(2-cyclohexylethyl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?

tert-butyl 3-[2-[7-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]-3-pyridinyl]quinoxalin-2-yl]ethyl]piperidine-1-carboxylate;N-[2-chloro-5-[3-(2-cyclohexylethyl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide has a molecular weight of 1151.20 g/mol, XLogP of 13.66, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[7-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]-3-pyridinyl]quinoxalin-2-yl]ethyl]piperidine-1-carboxylate;N-[2-chloro-5-[3-(2-cyclohexylethyl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 160859960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).