N-[2-chloro-5-[3-[(4-methoxyphenyl)methylamino]quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide

C27H21ClFN5O3S — CID 44610481

IUPACN-[2-chloro-5-[3-[(4-methoxyphenyl)methylamino]quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESCOc1ccc(CNc2cnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5)c4)cc3n2)cc1
InChIInChI=1S/C27H21ClFN5O3S/c1-37-21-7-2-17(3-8-21)14-31-26-16-30-23-11-4-18(12-24(23)33-26)19-13-25(27(28)32-15-19)34-38(35,36)22-9-5-20(29)6-10-22/h2-13,15-16,34H,14H2,1H3,(H,31,33)
InChIKeyWQPJGZHXNOAOPV-UHFFFAOYSA-N
MW550.02 g/mol
LogP5.91
Rot. Bonds8

About N-[2-chloro-5-[3-[(4-methoxyphenyl)methylamino]quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide

N-[2-chloro-5-[3-[(4-methoxyphenyl)methylamino]quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide (PubChem CID 44610481) has the molecular formula C27H21ClFN5O3S and a molecular weight of 550.02 g/mol. Its IUPAC name is N-[2-chloro-5-[3-[(4-methoxyphenyl)methylamino]quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-[3-[(4-methoxyphenyl)methylamino]quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
PubChem CID44610481
Molecular FormulaC27H21ClFN5O3S
Molecular Weight550.02 g/mol
Exact Mass549.10
IUPAC NameN-[2-chloro-5-[3-[(4-methoxyphenyl)methylamino]quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESCOc1ccc(CNc2cnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5)c4)cc3n2)cc1
InChIInChI=1S/C27H21ClFN5O3S/c1-37-21-7-2-17(3-8-21)14-31-26-16-30-23-11-4-18(12-24(23)33-26)19-13-25(27(28)32-15-19)34-38(35,36)22-9-5-20(29)6-10-22/h2-13,15-16,34H,14H2,1H3,(H,31,33)
InChIKeyWQPJGZHXNOAOPV-UHFFFAOYSA-N
XLogP5.91
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.02
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[3-[(4-methoxyphenyl)methylamino]quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[2-chloro-5-[3-[(4-methoxyphenyl)methylamino]quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide (CID 44610481) is N-[2-chloro-5-[3-[(4-methoxyphenyl)methylamino]quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2-chloro-5-[3-[(4-methoxyphenyl)methylamino]quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[2-chloro-5-[3-[(4-methoxyphenyl)methylamino]quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide is COc1ccc(CNc2cnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5)c4)cc3n2)cc1.
What is the InChIKey of N-[2-chloro-5-[3-[(4-methoxyphenyl)methylamino]quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
The InChIKey is WQPJGZHXNOAOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClFN5O3S/c1-37-21-7-2-17(3-8-21)14-31-26-16-30-23-11-4-18(12-24(23)33-26)19-13-25(27(28)32-15-19)34-38(35,36)22-9-5-20(29)6-10-22/h2-13,15-16,34H,14H2,1H3,(H,31,33).
What are the key properties of N-[2-chloro-5-[3-[(4-methoxyphenyl)methylamino]quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
N-[2-chloro-5-[3-[(4-methoxyphenyl)methylamino]quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide has a molecular weight of 550.02 g/mol, XLogP of 5.91, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[3-[(4-methoxyphenyl)methylamino]quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 44610481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).