5-fluoro-N-[(1S)-1-phenylpropyl]-2-(quinolin-8-ylsulfonylamino)benzenecarboximidate

C25H21FN3O3S- — CID 53316383

IUPAC5-fluoro-N-[(1S)-1-phenylpropyl]-2-(quinolin-8-ylsulfonylamino)benzenecarboximidate
SMILESCC[C@H](/N=C(/[O-])c1cc(F)ccc1NS(=O)(=O)c1cccc2cccnc12)c1ccccc1
InChIInChI=1S/C25H22FN3O3S/c1-2-21(17-8-4-3-5-9-17)28-25(30)20-16-19(26)13-14-22(20)29-33(31,32)23-12-6-10-18-11-7-15-27-24(18)23/h3-16,21,29H,2H2,1H3,(H,28,30)/p-1/t21-/m0/s1
InChIKeyVYUUPUMKBLIKJV-NRFANRHFSA-M
MW462.53 g/mol
LogP4.43
Rot. Bonds7

About 5-fluoro-N-[(1S)-1-phenylpropyl]-2-(quinolin-8-ylsulfonylamino)benzenecarboximidate

5-fluoro-N-[(1S)-1-phenylpropyl]-2-(quinolin-8-ylsulfonylamino)benzenecarboximidate (PubChem CID 53316383) has the molecular formula C25H21FN3O3S- and a molecular weight of 462.53 g/mol. Its IUPAC name is 5-fluoro-N-[(1S)-1-phenylpropyl]-2-(quinolin-8-ylsulfonylamino)benzenecarboximidate.

Molecular Properties

Compound Name5-fluoro-N-[(1S)-1-phenylpropyl]-2-(quinolin-8-ylsulfonylamino)benzenecarboximidate
PubChem CID53316383
Molecular FormulaC25H21FN3O3S-
Molecular Weight462.53 g/mol
Exact Mass462.13
IUPAC Name5-fluoro-N-[(1S)-1-phenylpropyl]-2-(quinolin-8-ylsulfonylamino)benzenecarboximidate
SMILESCC[C@H](/N=C(/[O-])c1cc(F)ccc1NS(=O)(=O)c1cccc2cccnc12)c1ccccc1
InChIInChI=1S/C25H22FN3O3S/c1-2-21(17-8-4-3-5-9-17)28-25(30)20-16-19(26)13-14-22(20)29-33(31,32)23-12-6-10-18-11-7-15-27-24(18)23/h3-16,21,29H,2H2,1H3,(H,28,30)/p-1/t21-/m0/s1
InChIKeyVYUUPUMKBLIKJV-NRFANRHFSA-M
XLogP4.43
TPSA94.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[(1S)-1-phenylpropyl]-2-(quinolin-8-ylsulfonylamino)benzenecarboximidate?
The IUPAC name of 5-fluoro-N-[(1S)-1-phenylpropyl]-2-(quinolin-8-ylsulfonylamino)benzenecarboximidate (CID 53316383) is 5-fluoro-N-[(1S)-1-phenylpropyl]-2-(quinolin-8-ylsulfonylamino)benzenecarboximidate.
What is the SMILES notation for 5-fluoro-N-[(1S)-1-phenylpropyl]-2-(quinolin-8-ylsulfonylamino)benzenecarboximidate?
The canonical SMILES for 5-fluoro-N-[(1S)-1-phenylpropyl]-2-(quinolin-8-ylsulfonylamino)benzenecarboximidate is CC[C@H](/N=C(/[O-])c1cc(F)ccc1NS(=O)(=O)c1cccc2cccnc12)c1ccccc1.
What is the InChIKey of 5-fluoro-N-[(1S)-1-phenylpropyl]-2-(quinolin-8-ylsulfonylamino)benzenecarboximidate?
The InChIKey is VYUUPUMKBLIKJV-NRFANRHFSA-M. The full InChI is InChI=1S/C25H22FN3O3S/c1-2-21(17-8-4-3-5-9-17)28-25(30)20-16-19(26)13-14-22(20)29-33(31,32)23-12-6-10-18-11-7-15-27-24(18)23/h3-16,21,29H,2H2,1H3,(H,28,30)/p-1/t21-/m0/s1.
What are the key properties of 5-fluoro-N-[(1S)-1-phenylpropyl]-2-(quinolin-8-ylsulfonylamino)benzenecarboximidate?
5-fluoro-N-[(1S)-1-phenylpropyl]-2-(quinolin-8-ylsulfonylamino)benzenecarboximidate has a molecular weight of 462.53 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[(1S)-1-phenylpropyl]-2-(quinolin-8-ylsulfonylamino)benzenecarboximidate is sourced from PubChem (CID 53316383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).