N-(5-chloropyridazin-1-ium-1-yl)-4-methyl-2-phenylbenzenesulfonamide perchlorate

C17H15Cl2N3O6S — CID 88819691

IUPACN-(5-chloropyridazin-1-ium-1-yl)-4-methyl-2-phenylbenzenesulfonamide perchlorate
SMILESCc1ccc(S(=O)(=O)N[n+]2cc(Cl)ccn2)c(-c2ccccc2)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C17H15ClN3O2S.ClHO4/c1-13-7-8-17(16(11-13)14-5-3-2-4-6-14)24(22,23)20-21-12-15(18)9-10-19-21;2-1(3,4)5/h2-12H,1H3,(H,19,20);(H,2,3,4,5)/q+1;/p-1
InChIKeyPVJCCWNMRCZENM-UHFFFAOYSA-M
MW460.30 g/mol
LogP-1.83
Rot. Bonds4

About N-(5-chloropyridazin-1-ium-1-yl)-4-methyl-2-phenylbenzenesulfonamide perchlorate

N-(5-chloropyridazin-1-ium-1-yl)-4-methyl-2-phenylbenzenesulfonamide perchlorate (PubChem CID 88819691) has the molecular formula C17H15Cl2N3O6S and a molecular weight of 460.30 g/mol. Its IUPAC name is N-(5-chloropyridazin-1-ium-1-yl)-4-methyl-2-phenylbenzenesulfonamide perchlorate.

Molecular Properties

Compound NameN-(5-chloropyridazin-1-ium-1-yl)-4-methyl-2-phenylbenzenesulfonamide perchlorate
PubChem CID88819691
Molecular FormulaC17H15Cl2N3O6S
Molecular Weight460.30 g/mol
Exact Mass459.01
IUPAC NameN-(5-chloropyridazin-1-ium-1-yl)-4-methyl-2-phenylbenzenesulfonamide perchlorate
SMILESCc1ccc(S(=O)(=O)N[n+]2cc(Cl)ccn2)c(-c2ccccc2)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C17H15ClN3O2S.ClHO4/c1-13-7-8-17(16(11-13)14-5-3-2-4-6-14)24(22,23)20-21-12-15(18)9-10-19-21;2-1(3,4)5/h2-12H,1H3,(H,19,20);(H,2,3,4,5)/q+1;/p-1
InChIKeyPVJCCWNMRCZENM-UHFFFAOYSA-M
XLogP-1.83
TPSA155.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.30
LogP ≤ 5-1.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-2-phenylbenzenesulfonamide perchlorate?
The IUPAC name of N-(5-chloropyridazin-1-ium-1-yl)-4-methyl-2-phenylbenzenesulfonamide perchlorate (CID 88819691) is N-(5-chloropyridazin-1-ium-1-yl)-4-methyl-2-phenylbenzenesulfonamide perchlorate.
What is the SMILES notation for N-(5-chloropyridazin-1-ium-1-yl)-4-methyl-2-phenylbenzenesulfonamide perchlorate?
The canonical SMILES for N-(5-chloropyridazin-1-ium-1-yl)-4-methyl-2-phenylbenzenesulfonamide perchlorate is Cc1ccc(S(=O)(=O)N[n+]2cc(Cl)ccn2)c(-c2ccccc2)c1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of N-(5-chloropyridazin-1-ium-1-yl)-4-methyl-2-phenylbenzenesulfonamide perchlorate?
The InChIKey is PVJCCWNMRCZENM-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H15ClN3O2S.ClHO4/c1-13-7-8-17(16(11-13)14-5-3-2-4-6-14)24(22,23)20-21-12-15(18)9-10-19-21;2-1(3,4)5/h2-12H,1H3,(H,19,20);(H,2,3,4,5)/q+1;/p-1.
What are the key properties of N-(5-chloropyridazin-1-ium-1-yl)-4-methyl-2-phenylbenzenesulfonamide perchlorate?
N-(5-chloropyridazin-1-ium-1-yl)-4-methyl-2-phenylbenzenesulfonamide perchlorate has a molecular weight of 460.30 g/mol, XLogP of -1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloropyridazin-1-ium-1-yl)-4-methyl-2-phenylbenzenesulfonamide perchlorate is sourced from PubChem (CID 88819691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).