N-[5-[3-[4-[3-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]propanoyl]piperazin-1-yl]quinoxalin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide

C32H37ClFN7O7S — CID 153411886

IUPACN-[5-[3-[4-[3-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]propanoyl]piperazin-1-yl]quinoxalin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESNOCCOCCOCCOCCC(=O)N1CCN(c2cnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5)c4)cc3n2)CC1
InChIInChI=1S/C32H37ClFN7O7S/c33-32-29(39-49(43,44)26-4-2-25(34)3-5-26)20-24(21-37-32)23-1-6-27-28(19-23)38-30(22-36-27)40-8-10-41(11-9-40)31(42)7-12-45-13-14-46-15-16-47-17-18-48-35/h1-6,19-22,39H,7-18,35H2
InChIKeyCBDQDYXZWIQXDD-UHFFFAOYSA-N
MW718.21 g/mol
LogP3.26
Rot. Bonds17

About N-[5-[3-[4-[3-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]propanoyl]piperazin-1-yl]quinoxalin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide

N-[5-[3-[4-[3-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]propanoyl]piperazin-1-yl]quinoxalin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide (PubChem CID 153411886) has the molecular formula C32H37ClFN7O7S and a molecular weight of 718.21 g/mol. Its IUPAC name is N-[5-[3-[4-[3-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]propanoyl]piperazin-1-yl]quinoxalin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[3-[4-[3-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]propanoyl]piperazin-1-yl]quinoxalin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide
PubChem CID153411886
Molecular FormulaC32H37ClFN7O7S
Molecular Weight718.21 g/mol
Exact Mass717.21
IUPAC NameN-[5-[3-[4-[3-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]propanoyl]piperazin-1-yl]quinoxalin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESNOCCOCCOCCOCCC(=O)N1CCN(c2cnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5)c4)cc3n2)CC1
InChIInChI=1S/C32H37ClFN7O7S/c33-32-29(39-49(43,44)26-4-2-25(34)3-5-26)20-24(21-37-32)23-1-6-27-28(19-23)38-30(22-36-27)40-8-10-41(11-9-40)31(42)7-12-45-13-14-46-15-16-47-17-18-48-35/h1-6,19-22,39H,7-18,35H2
InChIKeyCBDQDYXZWIQXDD-UHFFFAOYSA-N
XLogP3.26
TPSA171.33 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.21
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-[3-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]propanoyl]piperazin-1-yl]quinoxalin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[5-[3-[4-[3-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]propanoyl]piperazin-1-yl]quinoxalin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide (CID 153411886) is N-[5-[3-[4-[3-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]propanoyl]piperazin-1-yl]quinoxalin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[5-[3-[4-[3-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]propanoyl]piperazin-1-yl]quinoxalin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[5-[3-[4-[3-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]propanoyl]piperazin-1-yl]quinoxalin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide is NOCCOCCOCCOCCC(=O)N1CCN(c2cnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5)c4)cc3n2)CC1.
What is the InChIKey of N-[5-[3-[4-[3-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]propanoyl]piperazin-1-yl]quinoxalin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide?
The InChIKey is CBDQDYXZWIQXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClFN7O7S/c33-32-29(39-49(43,44)26-4-2-25(34)3-5-26)20-24(21-37-32)23-1-6-27-28(19-23)38-30(22-36-27)40-8-10-41(11-9-40)31(42)7-12-45-13-14-46-15-16-47-17-18-48-35/h1-6,19-22,39H,7-18,35H2.
What are the key properties of N-[5-[3-[4-[3-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]propanoyl]piperazin-1-yl]quinoxalin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide?
N-[5-[3-[4-[3-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]propanoyl]piperazin-1-yl]quinoxalin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide has a molecular weight of 718.21 g/mol, XLogP of 3.26, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[4-[3-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]propanoyl]piperazin-1-yl]quinoxalin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 153411886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).