N-(5-chloropyridazin-1-ium-1-yl)-4-methyl-N-phenylbenzenesulfonamide

C17H15ClN3O2S+ — CID 88819696

IUPACN-(5-chloropyridazin-1-ium-1-yl)-4-methyl-N-phenylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(c2ccccc2)[n+]2cc(Cl)ccn2)cc1
InChIInChI=1S/C17H15ClN3O2S/c1-14-7-9-17(10-8-14)24(22,23)21(16-5-3-2-4-6-16)20-13-15(18)11-12-19-20/h2-13H,1H3/q+1
InChIKeyWXRXHLSAVVIFCG-UHFFFAOYSA-N
MW360.85 g/mol
LogP2.99
Rot. Bonds4

About N-(5-chloropyridazin-1-ium-1-yl)-4-methyl-N-phenylbenzenesulfonamide

N-(5-chloropyridazin-1-ium-1-yl)-4-methyl-N-phenylbenzenesulfonamide (PubChem CID 88819696) has the molecular formula C17H15ClN3O2S+ and a molecular weight of 360.85 g/mol. Its IUPAC name is N-(5-chloropyridazin-1-ium-1-yl)-4-methyl-N-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-(5-chloropyridazin-1-ium-1-yl)-4-methyl-N-phenylbenzenesulfonamide
PubChem CID88819696
Molecular FormulaC17H15ClN3O2S+
Molecular Weight360.85 g/mol
Exact Mass360.06
IUPAC NameN-(5-chloropyridazin-1-ium-1-yl)-4-methyl-N-phenylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(c2ccccc2)[n+]2cc(Cl)ccn2)cc1
InChIInChI=1S/C17H15ClN3O2S/c1-14-7-9-17(10-8-14)24(22,23)21(16-5-3-2-4-6-16)20-13-15(18)11-12-19-20/h2-13H,1H3/q+1
InChIKeyWXRXHLSAVVIFCG-UHFFFAOYSA-N
XLogP2.99
TPSA54.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.85
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloropyridazin-1-ium-1-yl)-4-methyl-N-phenylbenzenesulfonamide?
The IUPAC name of N-(5-chloropyridazin-1-ium-1-yl)-4-methyl-N-phenylbenzenesulfonamide (CID 88819696) is N-(5-chloropyridazin-1-ium-1-yl)-4-methyl-N-phenylbenzenesulfonamide.
What is the SMILES notation for N-(5-chloropyridazin-1-ium-1-yl)-4-methyl-N-phenylbenzenesulfonamide?
The canonical SMILES for N-(5-chloropyridazin-1-ium-1-yl)-4-methyl-N-phenylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(c2ccccc2)[n+]2cc(Cl)ccn2)cc1.
What is the InChIKey of N-(5-chloropyridazin-1-ium-1-yl)-4-methyl-N-phenylbenzenesulfonamide?
The InChIKey is WXRXHLSAVVIFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN3O2S/c1-14-7-9-17(10-8-14)24(22,23)21(16-5-3-2-4-6-16)20-13-15(18)11-12-19-20/h2-13H,1H3/q+1.
What are the key properties of N-(5-chloropyridazin-1-ium-1-yl)-4-methyl-N-phenylbenzenesulfonamide?
N-(5-chloropyridazin-1-ium-1-yl)-4-methyl-N-phenylbenzenesulfonamide has a molecular weight of 360.85 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloropyridazin-1-ium-1-yl)-4-methyl-N-phenylbenzenesulfonamide is sourced from PubChem (CID 88819696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).