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

C23H26N4O5S — CID 44590117

IUPAC3-nitro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide
SMILESCC(=O)CCCCC[C@H](NS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C23H26N4O5S/c1-17(28)9-4-2-7-14-21(23-24-16-22(25-23)18-10-5-3-6-11-18)26-33(31,32)20-13-8-12-19(15-20)27(29)30/h3,5-6,8,10-13,15-16,21,26H,2,4,7,9,14H2,1H3,(H,24,25)/t21-/m0/s1
InChIKeySTLCEEKJWRBSOR-NRFANRHFSA-N
MW470.55 g/mol
LogP4.54
Rot. Bonds12

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

3-nitro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide (PubChem CID 44590117) has the molecular formula C23H26N4O5S and a molecular weight of 470.55 g/mol. Its IUPAC name is 3-nitro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide.

Molecular Properties

Compound Name3-nitro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide
PubChem CID44590117
Molecular FormulaC23H26N4O5S
Molecular Weight470.55 g/mol
Exact Mass470.16
IUPAC Name3-nitro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide
SMILESCC(=O)CCCCC[C@H](NS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C23H26N4O5S/c1-17(28)9-4-2-7-14-21(23-24-16-22(25-23)18-10-5-3-6-11-18)26-33(31,32)20-13-8-12-19(15-20)27(29)30/h3,5-6,8,10-13,15-16,21,26H,2,4,7,9,14H2,1H3,(H,24,25)/t21-/m0/s1
InChIKeySTLCEEKJWRBSOR-NRFANRHFSA-N
XLogP4.54
TPSA135.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 54.54
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-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-nitro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide?
The IUPAC name of 3-nitro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide (CID 44590117) is 3-nitro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide.
What is the SMILES notation for 3-nitro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide?
The canonical SMILES for 3-nitro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide is CC(=O)CCCCC[C@H](NS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ncc(-c2ccccc2)[nH]1.
What is the InChIKey of 3-nitro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide?
The InChIKey is STLCEEKJWRBSOR-NRFANRHFSA-N. The full InChI is InChI=1S/C23H26N4O5S/c1-17(28)9-4-2-7-14-21(23-24-16-22(25-23)18-10-5-3-6-11-18)26-33(31,32)20-13-8-12-19(15-20)27(29)30/h3,5-6,8,10-13,15-16,21,26H,2,4,7,9,14H2,1H3,(H,24,25)/t21-/m0/s1.
What are the key properties of 3-nitro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide?
3-nitro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide has a molecular weight of 470.55 g/mol, XLogP of 4.54, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide is sourced from PubChem (CID 44590117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).