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

C27H37N2O4S+ — CID 123890004

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

ethane;N-[2-(1-methoxy-3-methylpyridin-1-ium-2-carbonyl)-4,5-dimethylphenyl]-4-methylbenzenesulfonamide (PubChem CID 123890004) has the molecular formula C27H37N2O4S+ and a molecular weight of 485.67 g/mol. Its IUPAC name is ethane;N-[2-(1-methoxy-3-methylpyridin-1-ium-2-carbonyl)-4,5-dimethylphenyl]-4-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: ethane;N-[2-(1-methoxy-3-methylpyridin-1-ium-2-carbonyl)-4,5-dimethylphenyl]-4-methylbenzenesulfonamide
• PubChem CID: 123890004
• Molecular Formula: C27H37N2O4S+
• Molecular Weight: 485.67 g/mol
• Exact Mass: 485.25
• IUPAC Name: ethane;N-[2-(1-methoxy-3-methylpyridin-1-ium-2-carbonyl)-4,5-dimethylphenyl]-4-methylbenzenesulfonamide
• SMILES: CC.CC.CO[n+]1cccc(C)c1C(=O)c1cc(C)c(C)cc1NS(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C23H24N2O4S.2C2H6/c1-15-8-10-19(11-9-15)30(27,28)24-21-14-18(4)17(3)13-20(21)23(26)22-16(2)7-6-12-25(22)29-5;2*1-2/h6-14H,1-5H3;2*1-2H3/p+1
• InChIKey: WDEOORKMOHZWCP-UHFFFAOYSA-O
• XLogP: 5.35
• TPSA: 76.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.67
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;N-[2-(1-methoxy-3-methylpyridin-1-ium-2-carbonyl)-4,5-dimethylphenyl]-4-methylbenzenesulfonamide?

The IUPAC name of ethane;N-[2-(1-methoxy-3-methylpyridin-1-ium-2-carbonyl)-4,5-dimethylphenyl]-4-methylbenzenesulfonamide (CID 123890004) is ethane;N-[2-(1-methoxy-3-methylpyridin-1-ium-2-carbonyl)-4,5-dimethylphenyl]-4-methylbenzenesulfonamide.

What is the SMILES notation for ethane;N-[2-(1-methoxy-3-methylpyridin-1-ium-2-carbonyl)-4,5-dimethylphenyl]-4-methylbenzenesulfonamide?

The canonical SMILES for ethane;N-[2-(1-methoxy-3-methylpyridin-1-ium-2-carbonyl)-4,5-dimethylphenyl]-4-methylbenzenesulfonamide is CC.CC.CO[n+]1cccc(C)c1C(=O)c1cc(C)c(C)cc1NS(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of ethane;N-[2-(1-methoxy-3-methylpyridin-1-ium-2-carbonyl)-4,5-dimethylphenyl]-4-methylbenzenesulfonamide?

The InChIKey is WDEOORKMOHZWCP-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H24N2O4S.2C2H6/c1-15-8-10-19(11-9-15)30(27,28)24-21-14-18(4)17(3)13-20(21)23(26)22-16(2)7-6-12-25(22)29-5;2*1-2/h6-14H,1-5H3;2*1-2H3/p+1.

What are the key properties of ethane;N-[2-(1-methoxy-3-methylpyridin-1-ium-2-carbonyl)-4,5-dimethylphenyl]-4-methylbenzenesulfonamide?

ethane;N-[2-(1-methoxy-3-methylpyridin-1-ium-2-carbonyl)-4,5-dimethylphenyl]-4-methylbenzenesulfonamide has a molecular weight of 485.67 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;N-[2-(1-methoxy-3-methylpyridin-1-ium-2-carbonyl)-4,5-dimethylphenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 123890004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).