N-[2-(1-methoxy-3-methylpyridin-1-ium-4-carbonyl)-4,5-dimethylphenyl]-4-methylbenzenesulfonamide

C23H25N2O4S+ — CID 58119019

IUPACN-[2-(1-methoxy-3-methylpyridin-1-ium-4-carbonyl)-4,5-dimethylphenyl]-4-methylbenzenesulfonamide
SMILESCO[n+]1ccc(C(=O)c2cc(C)c(C)cc2NS(=O)(=O)c2ccc(C)cc2)c(C)c1
InChIInChI=1S/C23H24N2O4S/c1-15-6-8-19(9-7-15)30(27,28)24-22-13-17(3)16(2)12-21(22)23(26)20-10-11-25(29-5)14-18(20)4/h6-14H,1-5H3/p+1
InChIKeyLCZLQGJNEPSZIW-UHFFFAOYSA-O
MW425.53 g/mol
LogP3.30
Rot. Bonds6

About N-[2-(1-methoxy-3-methylpyridin-1-ium-4-carbonyl)-4,5-dimethylphenyl]-4-methylbenzenesulfonamide

N-[2-(1-methoxy-3-methylpyridin-1-ium-4-carbonyl)-4,5-dimethylphenyl]-4-methylbenzenesulfonamide (PubChem CID 58119019) has the molecular formula C23H25N2O4S+ and a molecular weight of 425.53 g/mol. Its IUPAC name is N-[2-(1-methoxy-3-methylpyridin-1-ium-4-carbonyl)-4,5-dimethylphenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1-methoxy-3-methylpyridin-1-ium-4-carbonyl)-4,5-dimethylphenyl]-4-methylbenzenesulfonamide
PubChem CID58119019
Molecular FormulaC23H25N2O4S+
Molecular Weight425.53 g/mol
Exact Mass425.15
IUPAC NameN-[2-(1-methoxy-3-methylpyridin-1-ium-4-carbonyl)-4,5-dimethylphenyl]-4-methylbenzenesulfonamide
SMILESCO[n+]1ccc(C(=O)c2cc(C)c(C)cc2NS(=O)(=O)c2ccc(C)cc2)c(C)c1
InChIInChI=1S/C23H24N2O4S/c1-15-6-8-19(9-7-15)30(27,28)24-22-13-17(3)16(2)12-21(22)23(26)20-10-11-25(29-5)14-18(20)4/h6-14H,1-5H3/p+1
InChIKeyLCZLQGJNEPSZIW-UHFFFAOYSA-O
XLogP3.30
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.30
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-methoxy-3-methylpyridin-1-ium-4-carbonyl)-4,5-dimethylphenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-(1-methoxy-3-methylpyridin-1-ium-4-carbonyl)-4,5-dimethylphenyl]-4-methylbenzenesulfonamide (CID 58119019) is N-[2-(1-methoxy-3-methylpyridin-1-ium-4-carbonyl)-4,5-dimethylphenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(1-methoxy-3-methylpyridin-1-ium-4-carbonyl)-4,5-dimethylphenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(1-methoxy-3-methylpyridin-1-ium-4-carbonyl)-4,5-dimethylphenyl]-4-methylbenzenesulfonamide is CO[n+]1ccc(C(=O)c2cc(C)c(C)cc2NS(=O)(=O)c2ccc(C)cc2)c(C)c1.
What is the InChIKey of N-[2-(1-methoxy-3-methylpyridin-1-ium-4-carbonyl)-4,5-dimethylphenyl]-4-methylbenzenesulfonamide?
The InChIKey is LCZLQGJNEPSZIW-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H24N2O4S/c1-15-6-8-19(9-7-15)30(27,28)24-22-13-17(3)16(2)12-21(22)23(26)20-10-11-25(29-5)14-18(20)4/h6-14H,1-5H3/p+1.
What are the key properties of N-[2-(1-methoxy-3-methylpyridin-1-ium-4-carbonyl)-4,5-dimethylphenyl]-4-methylbenzenesulfonamide?
N-[2-(1-methoxy-3-methylpyridin-1-ium-4-carbonyl)-4,5-dimethylphenyl]-4-methylbenzenesulfonamide has a molecular weight of 425.53 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methoxy-3-methylpyridin-1-ium-4-carbonyl)-4,5-dimethylphenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 58119019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).