N-[2-(1-methoxypyridin-1-ium-4-carbonyl)-4,5-dimethylphenyl]benzenesulfonamide

C21H21N2O4S+ — CID 58119018

IUPACN-[2-(1-methoxypyridin-1-ium-4-carbonyl)-4,5-dimethylphenyl]benzenesulfonamide
SMILESCO[n+]1ccc(C(=O)c2cc(C)c(C)cc2NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H20N2O4S/c1-15-13-19(21(24)17-9-11-23(27-3)12-10-17)20(14-16(15)2)22-28(25,26)18-7-5-4-6-8-18/h4-14H,1-3H3/p+1
InChIKeyFSMQEZWBXSKLIF-UHFFFAOYSA-O
MW397.48 g/mol
LogP2.68
Rot. Bonds6

About N-[2-(1-methoxypyridin-1-ium-4-carbonyl)-4,5-dimethylphenyl]benzenesulfonamide

N-[2-(1-methoxypyridin-1-ium-4-carbonyl)-4,5-dimethylphenyl]benzenesulfonamide (PubChem CID 58119018) has the molecular formula C21H21N2O4S+ and a molecular weight of 397.48 g/mol. Its IUPAC name is N-[2-(1-methoxypyridin-1-ium-4-carbonyl)-4,5-dimethylphenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1-methoxypyridin-1-ium-4-carbonyl)-4,5-dimethylphenyl]benzenesulfonamide
PubChem CID58119018
Molecular FormulaC21H21N2O4S+
Molecular Weight397.48 g/mol
Exact Mass397.12
IUPAC NameN-[2-(1-methoxypyridin-1-ium-4-carbonyl)-4,5-dimethylphenyl]benzenesulfonamide
SMILESCO[n+]1ccc(C(=O)c2cc(C)c(C)cc2NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H20N2O4S/c1-15-13-19(21(24)17-9-11-23(27-3)12-10-17)20(14-16(15)2)22-28(25,26)18-7-5-4-6-8-18/h4-14H,1-3H3/p+1
InChIKeyFSMQEZWBXSKLIF-UHFFFAOYSA-O
XLogP2.68
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methoxypyridin-1-ium-4-carbonyl)-4,5-dimethylphenyl]benzenesulfonamide?
The IUPAC name of N-[2-(1-methoxypyridin-1-ium-4-carbonyl)-4,5-dimethylphenyl]benzenesulfonamide (CID 58119018) is N-[2-(1-methoxypyridin-1-ium-4-carbonyl)-4,5-dimethylphenyl]benzenesulfonamide.
What is the SMILES notation for N-[2-(1-methoxypyridin-1-ium-4-carbonyl)-4,5-dimethylphenyl]benzenesulfonamide?
The canonical SMILES for N-[2-(1-methoxypyridin-1-ium-4-carbonyl)-4,5-dimethylphenyl]benzenesulfonamide is CO[n+]1ccc(C(=O)c2cc(C)c(C)cc2NS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N-[2-(1-methoxypyridin-1-ium-4-carbonyl)-4,5-dimethylphenyl]benzenesulfonamide?
The InChIKey is FSMQEZWBXSKLIF-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H20N2O4S/c1-15-13-19(21(24)17-9-11-23(27-3)12-10-17)20(14-16(15)2)22-28(25,26)18-7-5-4-6-8-18/h4-14H,1-3H3/p+1.
What are the key properties of N-[2-(1-methoxypyridin-1-ium-4-carbonyl)-4,5-dimethylphenyl]benzenesulfonamide?
N-[2-(1-methoxypyridin-1-ium-4-carbonyl)-4,5-dimethylphenyl]benzenesulfonamide has a molecular weight of 397.48 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methoxypyridin-1-ium-4-carbonyl)-4,5-dimethylphenyl]benzenesulfonamide is sourced from PubChem (CID 58119018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).