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

C21H15ClFN3O3S — CID 44608917

IUPACN-[2-chloro-5-(3-methoxyquinolin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESCOc1cnc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2c1
InChIInChI=1S/C21H15ClFN3O3S/c1-29-17-9-14-8-13(2-7-19(14)24-12-17)15-10-20(21(22)25-11-15)26-30(27,28)18-5-3-16(23)4-6-18/h2-12,26H,1H3
InChIKeySYMXGFDOABGFIX-UHFFFAOYSA-N
MW443.89 g/mol
LogP4.90
Rot. Bonds5

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

N-[2-chloro-5-(3-methoxyquinolin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide (PubChem CID 44608917) has the molecular formula C21H15ClFN3O3S and a molecular weight of 443.89 g/mol. Its IUPAC name is N-[2-chloro-5-(3-methoxyquinolin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-(3-methoxyquinolin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide
PubChem CID44608917
Molecular FormulaC21H15ClFN3O3S
Molecular Weight443.89 g/mol
Exact Mass443.05
IUPAC NameN-[2-chloro-5-(3-methoxyquinolin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESCOc1cnc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2c1
InChIInChI=1S/C21H15ClFN3O3S/c1-29-17-9-14-8-13(2-7-19(14)24-12-17)15-10-20(21(22)25-11-15)26-30(27,28)18-5-3-16(23)4-6-18/h2-12,26H,1H3
InChIKeySYMXGFDOABGFIX-UHFFFAOYSA-N
XLogP4.90
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.89
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Omipalisib
CID 25167777
2,4-difluoro-N-[2-methoxy-5-(4-pyridin-4-ylquinolin-6-yl)-3-pyridinyl]benzenesulfonamide
CID 58441681
2,4-difluoro-N-[5-[4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide
CID 74539862
2,4-difluoro-N-[2-methoxy-5-(8-methoxy-4-methylquinazolin-6-yl)-3-pyridinyl]benzenesulfonamide
CID 135197572
N-[5-[2-amino-4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 135197644
N-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methoxyquinolin-3-yl]-2-morpholin-4-ylacetamide
CID 137647250
2,4-difluoro-N-[2-methoxy-5-[4-[(E)-4-(4-methylpiperazin-1-yl)-4-oxobut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide
CID 162644684
2,4-difluoro-N-[2-methoxy-5-(4-pyridin-4-ylcinnolin-6-yl)-3-pyridinyl]benzenesulfonamide
CID 122178112
N-[2-chloro-5-(4-ethoxycinnolin-6-yl)-3-pyridinyl]benzenesulfonamide
CID 164614311
5-chloro-2-methoxy-N-quinolin-3-ylbenzenesulfonamide
CID 4679684
N-[2-methoxy-5-(4-pyridin-4-ylquinolin-6-yl)-3-pyridinyl]methanesulfonamide
CID 59859961
N-[5-(2-amino-3-phenyl-6-quinolyl)-2-methoxy-3-pyridyl]-2,4-difluoro-benzenesulfonamide
CID 66800530

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(3-methoxyquinolin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[2-chloro-5-(3-methoxyquinolin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide (CID 44608917) is N-[2-chloro-5-(3-methoxyquinolin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2-chloro-5-(3-methoxyquinolin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[2-chloro-5-(3-methoxyquinolin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide is COc1cnc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2c1.
What is the InChIKey of N-[2-chloro-5-(3-methoxyquinolin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide?
The InChIKey is SYMXGFDOABGFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN3O3S/c1-29-17-9-14-8-13(2-7-19(14)24-12-17)15-10-20(21(22)25-11-15)26-30(27,28)18-5-3-16(23)4-6-18/h2-12,26H,1H3.
What are the key properties of N-[2-chloro-5-(3-methoxyquinolin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide?
N-[2-chloro-5-(3-methoxyquinolin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide has a molecular weight of 443.89 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(3-methoxyquinolin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 44608917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).