4-[[4-(2-methylpropoxy)phenyl]methylideneamino]-N-pyridin-1-ium-2-ylbenzenesulfonamide

C22H24N3O3S+ — CID 5103019

IUPAC4-[[4-(2-methylpropoxy)phenyl]methylideneamino]-N-pyridin-1-ium-2-ylbenzenesulfonamide
SMILESCC(C)COc1ccc(/C=N/c2ccc(S(=O)(=O)Nc3cccc[nH+]3)cc2)cc1
InChIInChI=1S/C22H23N3O3S/c1-17(2)16-28-20-10-6-18(7-11-20)15-24-19-8-12-21(13-9-19)29(26,27)25-22-5-3-4-14-23-22/h3-15,17H,16H2,1-2H3,(H,23,25)/p+1/b24-15+
InChIKeyHHWAJEIOHLQOCA-BUVRLJJBSA-O
MW410.52 g/mol
LogP4.09
Rot. Bonds8

About 4-[[4-(2-methylpropoxy)phenyl]methylideneamino]-N-pyridin-1-ium-2-ylbenzenesulfonamide

4-[[4-(2-methylpropoxy)phenyl]methylideneamino]-N-pyridin-1-ium-2-ylbenzenesulfonamide (PubChem CID 5103019) has the molecular formula C22H24N3O3S+ and a molecular weight of 410.52 g/mol. Its IUPAC name is 4-[[4-(2-methylpropoxy)phenyl]methylideneamino]-N-pyridin-1-ium-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[4-(2-methylpropoxy)phenyl]methylideneamino]-N-pyridin-1-ium-2-ylbenzenesulfonamide
PubChem CID5103019
Molecular FormulaC22H24N3O3S+
Molecular Weight410.52 g/mol
Exact Mass410.15
IUPAC Name4-[[4-(2-methylpropoxy)phenyl]methylideneamino]-N-pyridin-1-ium-2-ylbenzenesulfonamide
SMILESCC(C)COc1ccc(/C=N/c2ccc(S(=O)(=O)Nc3cccc[nH+]3)cc2)cc1
InChIInChI=1S/C22H23N3O3S/c1-17(2)16-28-20-10-6-18(7-11-20)15-24-19-8-12-21(13-9-19)29(26,27)25-22-5-3-4-14-23-22/h3-15,17H,16H2,1-2H3,(H,23,25)/p+1/b24-15+
InChIKeyHHWAJEIOHLQOCA-BUVRLJJBSA-O
XLogP4.09
TPSA81.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[4-(2-methylpropoxy)phenyl]methylideneamino]-N-pyridin-1-ium-2-ylbenzenesulfonamide 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 4-[[4-(2-methylpropoxy)phenyl]methylideneamino]-N-pyridin-1-ium-2-ylbenzenesulfonamide?
The IUPAC name of 4-[[4-(2-methylpropoxy)phenyl]methylideneamino]-N-pyridin-1-ium-2-ylbenzenesulfonamide (CID 5103019) is 4-[[4-(2-methylpropoxy)phenyl]methylideneamino]-N-pyridin-1-ium-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[[4-(2-methylpropoxy)phenyl]methylideneamino]-N-pyridin-1-ium-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[[4-(2-methylpropoxy)phenyl]methylideneamino]-N-pyridin-1-ium-2-ylbenzenesulfonamide is CC(C)COc1ccc(/C=N/c2ccc(S(=O)(=O)Nc3cccc[nH+]3)cc2)cc1.
What is the InChIKey of 4-[[4-(2-methylpropoxy)phenyl]methylideneamino]-N-pyridin-1-ium-2-ylbenzenesulfonamide?
The InChIKey is HHWAJEIOHLQOCA-BUVRLJJBSA-O. The full InChI is InChI=1S/C22H23N3O3S/c1-17(2)16-28-20-10-6-18(7-11-20)15-24-19-8-12-21(13-9-19)29(26,27)25-22-5-3-4-14-23-22/h3-15,17H,16H2,1-2H3,(H,23,25)/p+1/b24-15+.
What are the key properties of 4-[[4-(2-methylpropoxy)phenyl]methylideneamino]-N-pyridin-1-ium-2-ylbenzenesulfonamide?
4-[[4-(2-methylpropoxy)phenyl]methylideneamino]-N-pyridin-1-ium-2-ylbenzenesulfonamide has a molecular weight of 410.52 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-methylpropoxy)phenyl]methylideneamino]-N-pyridin-1-ium-2-ylbenzenesulfonamide is sourced from PubChem (CID 5103019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).