N-[3-[[5-(1-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]amino]phenyl]methanesulfonamide

C19H15FN4O3S — CID 71472147

IUPACN-[3-[[5-(1-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]amino]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(Nc2ncc(-c3ccc4c(F)nccc4c3)o2)c1
InChIInChI=1S/C19H15FN4O3S/c1-28(25,26)24-15-4-2-3-14(10-15)23-19-22-11-17(27-19)13-5-6-16-12(9-13)7-8-21-18(16)20/h2-11,24H,1H3,(H,22,23)
InChIKeyNOFQBUXFVDQSDD-UHFFFAOYSA-N
MW398.42 g/mol
LogP4.14
Rot. Bonds5

About N-[3-[[5-(1-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]amino]phenyl]methanesulfonamide

N-[3-[[5-(1-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]amino]phenyl]methanesulfonamide (PubChem CID 71472147) has the molecular formula C19H15FN4O3S and a molecular weight of 398.42 g/mol. Its IUPAC name is N-[3-[[5-(1-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]amino]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[[5-(1-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]amino]phenyl]methanesulfonamide
PubChem CID71472147
Molecular FormulaC19H15FN4O3S
Molecular Weight398.42 g/mol
Exact Mass398.08
IUPAC NameN-[3-[[5-(1-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]amino]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(Nc2ncc(-c3ccc4c(F)nccc4c3)o2)c1
InChIInChI=1S/C19H15FN4O3S/c1-28(25,26)24-15-4-2-3-14(10-15)23-19-22-11-17(27-19)13-5-6-16-12(9-13)7-8-21-18(16)20/h2-11,24H,1H3,(H,22,23)
InChIKeyNOFQBUXFVDQSDD-UHFFFAOYSA-N
XLogP4.14
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[3-[[5-(1-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]amino]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[[5-(1-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]amino]phenyl]methanesulfonamide (CID 71472147) is N-[3-[[5-(1-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]amino]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[[5-(1-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]amino]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[[5-(1-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]amino]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(Nc2ncc(-c3ccc4c(F)nccc4c3)o2)c1.
What is the InChIKey of N-[3-[[5-(1-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]amino]phenyl]methanesulfonamide?
The InChIKey is NOFQBUXFVDQSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4O3S/c1-28(25,26)24-15-4-2-3-14(10-15)23-19-22-11-17(27-19)13-5-6-16-12(9-13)7-8-21-18(16)20/h2-11,24H,1H3,(H,22,23).
What are the key properties of N-[3-[[5-(1-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]amino]phenyl]methanesulfonamide?
N-[3-[[5-(1-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]amino]phenyl]methanesulfonamide has a molecular weight of 398.42 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-(1-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 71472147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).