5-fluoro-N-[1-[2-(2-iminoethyl)phenyl]propyl]-2-(quinolin-8-ylsulfonylamino)benzamide

C27H25FN4O3S — CID 163644939

IUPAC5-fluoro-N-[1-[2-(2-iminoethyl)phenyl]propyl]-2-(quinolin-8-ylsulfonylamino)benzamide
SMILES[H]/N=C/Cc1ccccc1C(CC)NC(=O)c1cc(F)ccc1NS(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C27H25FN4O3S/c1-2-23(21-10-4-3-7-18(21)14-15-29)31-27(33)22-17-20(28)12-13-24(22)32-36(34,35)25-11-5-8-19-9-6-16-30-26(19)25/h3-13,15-17,23,29,32H,2,14H2,1H3,(H,31,33)/b29-15+
InChIKeyIHLDEZFDFPJVCA-WKULSOCRSA-N
MW504.59 g/mol
LogP5.25
Rot. Bonds9

About 5-fluoro-N-[1-[2-(2-iminoethyl)phenyl]propyl]-2-(quinolin-8-ylsulfonylamino)benzamide

5-fluoro-N-[1-[2-(2-iminoethyl)phenyl]propyl]-2-(quinolin-8-ylsulfonylamino)benzamide (PubChem CID 163644939) has the molecular formula C27H25FN4O3S and a molecular weight of 504.59 g/mol. Its IUPAC name is 5-fluoro-N-[1-[2-(2-iminoethyl)phenyl]propyl]-2-(quinolin-8-ylsulfonylamino)benzamide.

Molecular Properties

Compound Name5-fluoro-N-[1-[2-(2-iminoethyl)phenyl]propyl]-2-(quinolin-8-ylsulfonylamino)benzamide
PubChem CID163644939
Molecular FormulaC27H25FN4O3S
Molecular Weight504.59 g/mol
Exact Mass504.16
IUPAC Name5-fluoro-N-[1-[2-(2-iminoethyl)phenyl]propyl]-2-(quinolin-8-ylsulfonylamino)benzamide
SMILES[H]/N=C/Cc1ccccc1C(CC)NC(=O)c1cc(F)ccc1NS(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C27H25FN4O3S/c1-2-23(21-10-4-3-7-18(21)14-15-29)31-27(33)22-17-20(28)12-13-24(22)32-36(34,35)25-11-5-8-19-9-6-16-30-26(19)25/h3-13,15-17,23,29,32H,2,14H2,1H3,(H,31,33)/b29-15+
InChIKeyIHLDEZFDFPJVCA-WKULSOCRSA-N
XLogP5.25
TPSA112.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-(quinolin-8-ylsulfonylamino)benzoic acid
CID 22398672
5-methoxy-N-[(1S)-1-phenylpropyl]-2-(quinolin-8-ylsulfonylamino)benzamide;molecular hydrogen
CID 159626973
N-[1-(4-methylphenyl)propyl]-2-(quinolin-8-ylsulfonylamino)benzamide
CID 20796159
N-[(2-cyclopropylphenyl)methyl]-5-fluoro-2-(quinolin-8-ylsulfonylamino)benzamide
CID 22398726
5-fluoro-N-(1-phenylprop-2-ynyl)-2-(quinolin-8-ylsulfonylamino)benzamide;5-methoxy-N-[(1S)-1-phenylpropyl]-2-(pyridin-2-ylsulfonylamino)benzamide;5-methoxy-N-(1-phenylprop-2-ynyl)-2-(quinolin-8-ylsulfonylamino)benzamide;N-[(1S)-1-phenylpropyl]-2-(pyridin-2-ylsulfonylamino)benzamide;N-(1-phenylprop-2-ynyl)-2-(quinolin-8-ylsulfonylamino)benzamide
CID 158914086
sodium [4-fluoro-2-[[(1S)-1-phenylpropyl]carbamoyl]phenyl]-quinolin-8-ylsulfonylazanide
CID 24852044
N-(2,5-difluorophenyl)quinoline-8-sulfonamide
CID 22773481
4-bromo-N-[1-(2,4-difluorophenyl)-2-fluoroethyl]-2-(quinoxalin-5-ylsulfonylamino)benzamide
CID 11180556
N-[1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]-2-(quinoxalin-5-ylsulfonylamino)benzamide
CID 67013095
2-[5-[2-(quinolin-8-ylsulfonylamino)phenyl]pentyl]benzoic acid
CID 11525761
N-[2,6-di(propan-2-yl)phenyl]quinoline-8-sulfonamide
CID 19683991
N-(2-fluoro-4-iodophenyl)quinoline-8-sulfonamide
CID 5007550

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[1-[2-(2-iminoethyl)phenyl]propyl]-2-(quinolin-8-ylsulfonylamino)benzamide?
The IUPAC name of 5-fluoro-N-[1-[2-(2-iminoethyl)phenyl]propyl]-2-(quinolin-8-ylsulfonylamino)benzamide (CID 163644939) is 5-fluoro-N-[1-[2-(2-iminoethyl)phenyl]propyl]-2-(quinolin-8-ylsulfonylamino)benzamide.
What is the SMILES notation for 5-fluoro-N-[1-[2-(2-iminoethyl)phenyl]propyl]-2-(quinolin-8-ylsulfonylamino)benzamide?
The canonical SMILES for 5-fluoro-N-[1-[2-(2-iminoethyl)phenyl]propyl]-2-(quinolin-8-ylsulfonylamino)benzamide is [H]/N=C/Cc1ccccc1C(CC)NC(=O)c1cc(F)ccc1NS(=O)(=O)c1cccc2cccnc12.
What is the InChIKey of 5-fluoro-N-[1-[2-(2-iminoethyl)phenyl]propyl]-2-(quinolin-8-ylsulfonylamino)benzamide?
The InChIKey is IHLDEZFDFPJVCA-WKULSOCRSA-N. The full InChI is InChI=1S/C27H25FN4O3S/c1-2-23(21-10-4-3-7-18(21)14-15-29)31-27(33)22-17-20(28)12-13-24(22)32-36(34,35)25-11-5-8-19-9-6-16-30-26(19)25/h3-13,15-17,23,29,32H,2,14H2,1H3,(H,31,33)/b29-15+.
What are the key properties of 5-fluoro-N-[1-[2-(2-iminoethyl)phenyl]propyl]-2-(quinolin-8-ylsulfonylamino)benzamide?
5-fluoro-N-[1-[2-(2-iminoethyl)phenyl]propyl]-2-(quinolin-8-ylsulfonylamino)benzamide has a molecular weight of 504.59 g/mol, XLogP of 5.25, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[1-[2-(2-iminoethyl)phenyl]propyl]-2-(quinolin-8-ylsulfonylamino)benzamide is sourced from PubChem (CID 163644939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).