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

C31H33ClFN5O4S — CID 58229466

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

tert-butyl 3-[2-[7-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]-3-pyridinyl]quinoxalin-2-yl]ethyl]piperidine-1-carboxylate (PubChem CID 58229466) has the molecular formula C31H33ClFN5O4S and a molecular weight of 626.15 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.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[7-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]-3-pyridinyl]quinoxalin-2-yl]ethyl]piperidine-1-carboxylate
• PubChem CID: 58229466
• Molecular Formula: C31H33ClFN5O4S
• Molecular Weight: 626.15 g/mol
• Exact Mass: 625.19
• IUPAC Name: tert-butyl 3-[2-[7-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]-3-pyridinyl]quinoxalin-2-yl]ethyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC(CCc2cnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5)c4)cc3n2)C1
• InChI: InChI=1S/C31H33ClFN5O4S/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/h7-9,11-13,15-18,20,37H,4-6,10,14,19H2,1-3H3
• InChIKey: DFTAKCCDVCSYPQ-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 114.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.15
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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?

The IUPAC name of tert-butyl 3-[2-[7-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]-3-pyridinyl]quinoxalin-2-yl]ethyl]piperidine-1-carboxylate (CID 58229466) is tert-butyl 3-[2-[7-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]-3-pyridinyl]quinoxalin-2-yl]ethyl]piperidine-1-carboxylate.

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?

The canonical SMILES for tert-butyl 3-[2-[7-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]-3-pyridinyl]quinoxalin-2-yl]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(CCc2cnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5)c4)cc3n2)C1.

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?

The InChIKey is DFTAKCCDVCSYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClFN5O4S/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/h7-9,11-13,15-18,20,37H,4-6,10,14,19H2,1-3H3.

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?

tert-butyl 3-[2-[7-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]-3-pyridinyl]quinoxalin-2-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 626.15 g/mol, XLogP of 6.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 58229466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).