2,4-difluoro-N-[5-(4-fluoro-1-oxo-2H-isoquinolin-7-yl)-2-methoxy-3-pyridinyl]benzenesulfonamide

C21H14F3N3O4S — CID 169171469

IUPAC2,4-difluoro-N-[5-(4-fluoro-1-oxo-2H-isoquinolin-7-yl)-2-methoxy-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2ccc3c(F)c[nH]c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C21H14F3N3O4S/c1-31-21-18(27-32(29,30)19-5-3-13(22)8-16(19)23)7-12(9-26-21)11-2-4-14-15(6-11)20(28)25-10-17(14)24/h2-10,27H,1H3,(H,25,28)
InChIKeyQCWXBXJHIQMNBZ-UHFFFAOYSA-N
MW461.42 g/mol
LogP3.82
Rot. Bonds5

About 2,4-difluoro-N-[5-(4-fluoro-1-oxo-2H-isoquinolin-7-yl)-2-methoxy-3-pyridinyl]benzenesulfonamide

2,4-difluoro-N-[5-(4-fluoro-1-oxo-2H-isoquinolin-7-yl)-2-methoxy-3-pyridinyl]benzenesulfonamide (PubChem CID 169171469) has the molecular formula C21H14F3N3O4S and a molecular weight of 461.42 g/mol. Its IUPAC name is 2,4-difluoro-N-[5-(4-fluoro-1-oxo-2H-isoquinolin-7-yl)-2-methoxy-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-[5-(4-fluoro-1-oxo-2H-isoquinolin-7-yl)-2-methoxy-3-pyridinyl]benzenesulfonamide
PubChem CID169171469
Molecular FormulaC21H14F3N3O4S
Molecular Weight461.42 g/mol
Exact Mass461.07
IUPAC Name2,4-difluoro-N-[5-(4-fluoro-1-oxo-2H-isoquinolin-7-yl)-2-methoxy-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2ccc3c(F)c[nH]c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C21H14F3N3O4S/c1-31-21-18(27-32(29,30)19-5-3-13(22)8-16(19)23)7-12(9-26-21)11-2-4-14-15(6-11)20(28)25-10-17(14)24/h2-10,27H,1H3,(H,25,28)
InChIKeyQCWXBXJHIQMNBZ-UHFFFAOYSA-N
XLogP3.82
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.42
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2,4-difluoro-N-[5-(4-fluoro-1-oxo-2H-isoquinolin-7-yl)-2-methoxy-3-pyridinyl]benzenesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

N-[5-[3-(3,4-dimethoxyphenyl)-1H-indazol-5-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 71532393
2,4-difluoro-N-[2-methoxy-5-(2-methyl-3-quinoxalin-6-ylindazol-5-yl)-3-pyridinyl]benzenesulfonamide
CID 71531982
N-[5-[4-amino-3-(butylamino)phenyl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 123172493
2,4-difluoro-N-(2-methoxy-5-pyrazolo[1,5-a]pyridin-5-yl-3-pyridinyl)benzenesulfonamide
CID 86729955
N-[5-[4-amino-3-(3-iodopropylamino)phenyl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 89304055
N-[5-[4-(3,4-dihydroazocin-7-yl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 123953305
N-[5-[4-(2,5-dihydropyridin-4-yl)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 175875950
2,4-difluoro-N-[5-(3-iodoimidazo[1,2-a]pyridin-6-yl)-2-methoxy-3-pyridinyl]benzenesulfonamide
CID 86718346
N-[5-[4-(5-tert-butylcyclooctyl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 130291984
2,4-difluoro-N-[2-methoxy-5-[2-methyl-3-(2-methyl-4-pyridinyl)indazol-5-yl]-3-pyridinyl]benzenesulfonamide
CID 71531936
N-[5-[2-amino-3-(3-methylphenyl)-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 57406339
2,4-difluoro-N-[2-methoxy-5-[4-[(E)-4-oxo-4-pyrrolidin-1-ylbut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide
CID 162669761

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[5-(4-fluoro-1-oxo-2H-isoquinolin-7-yl)-2-methoxy-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-[5-(4-fluoro-1-oxo-2H-isoquinolin-7-yl)-2-methoxy-3-pyridinyl]benzenesulfonamide (CID 169171469) is 2,4-difluoro-N-[5-(4-fluoro-1-oxo-2H-isoquinolin-7-yl)-2-methoxy-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-[5-(4-fluoro-1-oxo-2H-isoquinolin-7-yl)-2-methoxy-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-[5-(4-fluoro-1-oxo-2H-isoquinolin-7-yl)-2-methoxy-3-pyridinyl]benzenesulfonamide is COc1ncc(-c2ccc3c(F)c[nH]c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-[5-(4-fluoro-1-oxo-2H-isoquinolin-7-yl)-2-methoxy-3-pyridinyl]benzenesulfonamide?
The InChIKey is QCWXBXJHIQMNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O4S/c1-31-21-18(27-32(29,30)19-5-3-13(22)8-16(19)23)7-12(9-26-21)11-2-4-14-15(6-11)20(28)25-10-17(14)24/h2-10,27H,1H3,(H,25,28).
What are the key properties of 2,4-difluoro-N-[5-(4-fluoro-1-oxo-2H-isoquinolin-7-yl)-2-methoxy-3-pyridinyl]benzenesulfonamide?
2,4-difluoro-N-[5-(4-fluoro-1-oxo-2H-isoquinolin-7-yl)-2-methoxy-3-pyridinyl]benzenesulfonamide has a molecular weight of 461.42 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[5-(4-fluoro-1-oxo-2H-isoquinolin-7-yl)-2-methoxy-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 169171469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).