3-fluoro-4-nitro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide

C23H25FN4O5S — CID 44590119

IUPAC3-fluoro-4-nitro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide
SMILESCC(=O)CCCCC[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1)c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C23H25FN4O5S/c1-16(29)8-4-2-7-11-20(23-25-15-21(26-23)17-9-5-3-6-10-17)27-34(32,33)18-12-13-22(28(30)31)19(24)14-18/h3,5-6,9-10,12-15,20,27H,2,4,7-8,11H2,1H3,(H,25,26)/t20-/m0/s1
InChIKeyJAAMXBCUFMLBAV-FQEVSTJZSA-N
MW488.54 g/mol
LogP4.68
Rot. Bonds12

About 3-fluoro-4-nitro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide

3-fluoro-4-nitro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide (PubChem CID 44590119) has the molecular formula C23H25FN4O5S and a molecular weight of 488.54 g/mol. Its IUPAC name is 3-fluoro-4-nitro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-nitro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide
PubChem CID44590119
Molecular FormulaC23H25FN4O5S
Molecular Weight488.54 g/mol
Exact Mass488.15
IUPAC Name3-fluoro-4-nitro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide
SMILESCC(=O)CCCCC[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1)c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C23H25FN4O5S/c1-16(29)8-4-2-7-11-20(23-25-15-21(26-23)17-9-5-3-6-10-17)27-34(32,33)18-12-13-22(28(30)31)19(24)14-18/h3,5-6,9-10,12-15,20,27H,2,4,7-8,11H2,1H3,(H,25,26)/t20-/m0/s1
InChIKeyJAAMXBCUFMLBAV-FQEVSTJZSA-N
XLogP4.68
TPSA135.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-fluoro-4-nitro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-nitro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide?
The IUPAC name of 3-fluoro-4-nitro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide (CID 44590119) is 3-fluoro-4-nitro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-4-nitro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-4-nitro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide is CC(=O)CCCCC[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1)c1ncc(-c2ccccc2)[nH]1.
What is the InChIKey of 3-fluoro-4-nitro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide?
The InChIKey is JAAMXBCUFMLBAV-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H25FN4O5S/c1-16(29)8-4-2-7-11-20(23-25-15-21(26-23)17-9-5-3-6-10-17)27-34(32,33)18-12-13-22(28(30)31)19(24)14-18/h3,5-6,9-10,12-15,20,27H,2,4,7-8,11H2,1H3,(H,25,26)/t20-/m0/s1.
What are the key properties of 3-fluoro-4-nitro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide?
3-fluoro-4-nitro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide has a molecular weight of 488.54 g/mol, XLogP of 4.68, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-nitro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide is sourced from PubChem (CID 44590119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).