N-[(2Z)-cyclooct-2-en-1-yl]-N-(3-iodoprop-2-ynyl)-4-nitrobenzenesulfonamide

C17H19IN2O4S — CID 132565227

IUPACN-[(2Z)-cyclooct-2-en-1-yl]-N-(3-iodoprop-2-ynyl)-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N(CC#CI)C2/C=C\CCCCC2)cc1
InChIInChI=1S/C17H19IN2O4S/c18-13-6-14-19(15-7-4-2-1-3-5-8-15)25(23,24)17-11-9-16(10-12-17)20(21)22/h4,7,9-12,15H,1-3,5,8,14H2/b7-4-
InChIKeyNGYAUOQJRHRXJK-DAXSKMNVSA-N
MW474.32 g/mol
LogP3.87
Rot. Bonds5

About N-[(2Z)-cyclooct-2-en-1-yl]-N-(3-iodoprop-2-ynyl)-4-nitrobenzenesulfonamide

N-[(2Z)-cyclooct-2-en-1-yl]-N-(3-iodoprop-2-ynyl)-4-nitrobenzenesulfonamide (PubChem CID 132565227) has the molecular formula C17H19IN2O4S and a molecular weight of 474.32 g/mol. Its IUPAC name is N-[(2Z)-cyclooct-2-en-1-yl]-N-(3-iodoprop-2-ynyl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2Z)-cyclooct-2-en-1-yl]-N-(3-iodoprop-2-ynyl)-4-nitrobenzenesulfonamide
PubChem CID132565227
Molecular FormulaC17H19IN2O4S
Molecular Weight474.32 g/mol
Exact Mass474.01
IUPAC NameN-[(2Z)-cyclooct-2-en-1-yl]-N-(3-iodoprop-2-ynyl)-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N(CC#CI)C2/C=C\CCCCC2)cc1
InChIInChI=1S/C17H19IN2O4S/c18-13-6-14-19(15-7-4-2-1-3-5-8-15)25(23,24)17-11-9-16(10-12-17)20(21)22/h4,7,9-12,15H,1-3,5,8,14H2/b7-4-
InChIKeyNGYAUOQJRHRXJK-DAXSKMNVSA-N
XLogP3.87
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.32
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2Z)-cyclooct-2-en-1-yl]-N-(3-iodoprop-2-ynyl)-4-nitrobenzenesulfonamide?
The IUPAC name of N-[(2Z)-cyclooct-2-en-1-yl]-N-(3-iodoprop-2-ynyl)-4-nitrobenzenesulfonamide (CID 132565227) is N-[(2Z)-cyclooct-2-en-1-yl]-N-(3-iodoprop-2-ynyl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(2Z)-cyclooct-2-en-1-yl]-N-(3-iodoprop-2-ynyl)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[(2Z)-cyclooct-2-en-1-yl]-N-(3-iodoprop-2-ynyl)-4-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)N(CC#CI)C2/C=C\CCCCC2)cc1.
What is the InChIKey of N-[(2Z)-cyclooct-2-en-1-yl]-N-(3-iodoprop-2-ynyl)-4-nitrobenzenesulfonamide?
The InChIKey is NGYAUOQJRHRXJK-DAXSKMNVSA-N. The full InChI is InChI=1S/C17H19IN2O4S/c18-13-6-14-19(15-7-4-2-1-3-5-8-15)25(23,24)17-11-9-16(10-12-17)20(21)22/h4,7,9-12,15H,1-3,5,8,14H2/b7-4-.
What are the key properties of N-[(2Z)-cyclooct-2-en-1-yl]-N-(3-iodoprop-2-ynyl)-4-nitrobenzenesulfonamide?
N-[(2Z)-cyclooct-2-en-1-yl]-N-(3-iodoprop-2-ynyl)-4-nitrobenzenesulfonamide has a molecular weight of 474.32 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z)-cyclooct-2-en-1-yl]-N-(3-iodoprop-2-ynyl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 132565227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).