3-nitro-N-(16-oxo-azacyclohexadec-5-yl)benzenesulfonamide

C21H33N3O5S — CID 25023503

IUPAC3-nitro-N-(16-oxo-azacyclohexadec-5-yl)benzenesulfonamide
SMILESO=C1CCCCCCCCCCC(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)CCCN1
InChIInChI=1S/C21H33N3O5S/c25-21-15-8-6-4-2-1-3-5-7-11-18(12-10-16-22-21)23-30(28,29)20-14-9-13-19(17-20)24(26)27/h9,13-14,17-18,23H,1-8,10-12,15-16H2,(H,22,25)
InChIKeyLXYAYENQKOXVRU-UHFFFAOYSA-N
MW439.58 g/mol
LogP4.05
Rot. Bonds4

About 3-nitro-N-(16-oxo-azacyclohexadec-5-yl)benzenesulfonamide

3-nitro-N-(16-oxo-azacyclohexadec-5-yl)benzenesulfonamide (PubChem CID 25023503) has the molecular formula C21H33N3O5S and a molecular weight of 439.58 g/mol. Its IUPAC name is 3-nitro-N-(16-oxo-azacyclohexadec-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-nitro-N-(16-oxo-azacyclohexadec-5-yl)benzenesulfonamide
PubChem CID25023503
Molecular FormulaC21H33N3O5S
Molecular Weight439.58 g/mol
Exact Mass439.21
IUPAC Name3-nitro-N-(16-oxo-azacyclohexadec-5-yl)benzenesulfonamide
SMILESO=C1CCCCCCCCCCC(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)CCCN1
InChIInChI=1S/C21H33N3O5S/c25-21-15-8-6-4-2-1-3-5-7-11-18(12-10-16-22-21)23-30(28,29)20-14-9-13-19(17-20)24(26)27/h9,13-14,17-18,23H,1-8,10-12,15-16H2,(H,22,25)
InChIKeyLXYAYENQKOXVRU-UHFFFAOYSA-N
XLogP4.05
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-nitro-N-(16-oxo-azacyclohexadec-5-yl)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-(16-oxo-azacyclohexadec-5-yl)benzenesulfonamide?
The IUPAC name of 3-nitro-N-(16-oxo-azacyclohexadec-5-yl)benzenesulfonamide (CID 25023503) is 3-nitro-N-(16-oxo-azacyclohexadec-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-nitro-N-(16-oxo-azacyclohexadec-5-yl)benzenesulfonamide?
The canonical SMILES for 3-nitro-N-(16-oxo-azacyclohexadec-5-yl)benzenesulfonamide is O=C1CCCCCCCCCCC(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)CCCN1.
What is the InChIKey of 3-nitro-N-(16-oxo-azacyclohexadec-5-yl)benzenesulfonamide?
The InChIKey is LXYAYENQKOXVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O5S/c25-21-15-8-6-4-2-1-3-5-7-11-18(12-10-16-22-21)23-30(28,29)20-14-9-13-19(17-20)24(26)27/h9,13-14,17-18,23H,1-8,10-12,15-16H2,(H,22,25).
What are the key properties of 3-nitro-N-(16-oxo-azacyclohexadec-5-yl)benzenesulfonamide?
3-nitro-N-(16-oxo-azacyclohexadec-5-yl)benzenesulfonamide has a molecular weight of 439.58 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-(16-oxo-azacyclohexadec-5-yl)benzenesulfonamide is sourced from PubChem (CID 25023503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).