N-[2-chloro-5-[4-(2-methoxyethylamino)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide

C23H20ClFN4O3S — CID 53363439

IUPACN-[2-chloro-5-[4-(2-methoxyethylamino)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESCOCCNc1ccnc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc12
InChIInChI=1S/C23H20ClFN4O3S/c1-32-11-10-27-21-8-9-26-20-7-2-15(12-19(20)21)16-13-22(23(24)28-14-16)29-33(30,31)18-5-3-17(25)4-6-18/h2-9,12-14,29H,10-11H2,1H3,(H,26,27)
InChIKeyFQTRTFZRCVMEKM-UHFFFAOYSA-N
MW486.96 g/mol
LogP4.95
Rot. Bonds8

About N-[2-chloro-5-[4-(2-methoxyethylamino)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide

N-[2-chloro-5-[4-(2-methoxyethylamino)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide (PubChem CID 53363439) has the molecular formula C23H20ClFN4O3S and a molecular weight of 486.96 g/mol. Its IUPAC name is N-[2-chloro-5-[4-(2-methoxyethylamino)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-[4-(2-methoxyethylamino)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
PubChem CID53363439
Molecular FormulaC23H20ClFN4O3S
Molecular Weight486.96 g/mol
Exact Mass486.09
IUPAC NameN-[2-chloro-5-[4-(2-methoxyethylamino)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESCOCCNc1ccnc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc12
InChIInChI=1S/C23H20ClFN4O3S/c1-32-11-10-27-21-8-9-26-20-7-2-15(12-19(20)21)16-13-22(23(24)28-14-16)29-33(30,31)18-5-3-17(25)4-6-18/h2-9,12-14,29H,10-11H2,1H3,(H,26,27)
InChIKeyFQTRTFZRCVMEKM-UHFFFAOYSA-N
XLogP4.95
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.96
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[4-(2-methoxyethylamino)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[2-chloro-5-[4-(2-methoxyethylamino)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide (CID 53363439) is N-[2-chloro-5-[4-(2-methoxyethylamino)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2-chloro-5-[4-(2-methoxyethylamino)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[2-chloro-5-[4-(2-methoxyethylamino)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide is COCCNc1ccnc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc12.
What is the InChIKey of N-[2-chloro-5-[4-(2-methoxyethylamino)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
The InChIKey is FQTRTFZRCVMEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4O3S/c1-32-11-10-27-21-8-9-26-20-7-2-15(12-19(20)21)16-13-22(23(24)28-14-16)29-33(30,31)18-5-3-17(25)4-6-18/h2-9,12-14,29H,10-11H2,1H3,(H,26,27).
What are the key properties of N-[2-chloro-5-[4-(2-methoxyethylamino)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
N-[2-chloro-5-[4-(2-methoxyethylamino)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide has a molecular weight of 486.96 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[4-(2-methoxyethylamino)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 53363439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).