ethane;4-methyl-N-[4-methyl-2-(3-methyl-1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide;4-methyl-N-[4-methyl-2-(6-methyl-1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide;4-methyl-N-[4-methyl-2-(2-methylpyridine-3-carbonyl)phenyl]benzenesulfonamide;N-[2-(pyridine-3-carbonyl)phenyl]benzenesulfonamide

C111H164N8O14S4 — CID 158688616

About ethane;4-methyl-N-[4-methyl-2-(3-methyl-1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide;4-methyl-N-[4-methyl-2-(6-methyl-1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide;4-methyl-N-[4-methyl-2-(2-methylpyridine-3-carbonyl)phenyl]benzenesulfonamide;N-[2-(pyridine-3-carbonyl)phenyl]benzenesulfonamide

ethane;4-methyl-N-[4-methyl-2-(3-methyl-1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide;4-methyl-N-[4-methyl-2-(6-methyl-1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide;4-methyl-N-[4-methyl-2-(2-methylpyridine-3-carbonyl)phenyl]benzenesulfonamide;N-[2-(pyridine-3-carbonyl)phenyl]benzenesulfonamide (PubChem CID 158688616) has the molecular formula C111H164N8O14S4 and a molecular weight of 1962.84 g/mol. Its IUPAC name is ethane;4-methyl-N-[4-methyl-2-(3-methyl-1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide;4-methyl-N-[4-methyl-2-(6-methyl-1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide;4-methyl-N-[4-methyl-2-(2-methylpyridine-3-carbonyl)phenyl]benzenesulfonamide;N-[2-(pyridine-3-carbonyl)phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: ethane;4-methyl-N-[4-methyl-2-(3-methyl-1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide;4-methyl-N-[4-methyl-2-(6-methyl-1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide;4-methyl-N-[4-methyl-2-(2-methylpyridine-3-carbonyl)phenyl]benzenesulfonamide;N-[2-(pyridine-3-carbonyl)phenyl]benzenesulfonamide
• PubChem CID: 158688616
• Molecular Formula: C111H164N8O14S4
• Molecular Weight: 1962.84 g/mol
• Exact Mass: 1961.12
• IUPAC Name: ethane;4-methyl-N-[4-methyl-2-(3-methyl-1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide;4-methyl-N-[4-methyl-2-(6-methyl-1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide;4-methyl-N-[4-methyl-2-(2-methylpyridine-3-carbonyl)phenyl]benzenesulfonamide;N-[2-(pyridine-3-carbonyl)phenyl]benzenesulfonamide
• SMILES: CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccc(S(=O)(=O)Nc2ccc(C)cc2C(=O)c2c(C)ccc[n+]2[O-])cc1.Cc1ccc(S(=O)(=O)Nc2ccc(C)cc2C(=O)c2cccc(C)[n+]2[O-])cc1.Cc1ccc(S(=O)(=O)Nc2ccc(C)cc2C(=O)c2cccnc2C)cc1.O=C(c1cccnc1)c1ccccc1NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/2C21H20N2O4S.C21H20N2O3S.C18H14N2O3S.15C2H6/c1-14-6-9-17(10-7-14)28(26,27)22-19-11-8-15(2)13-18(19)21(24)20-16(3)5-4-12-23(20)25;1-14-7-10-17(11-8-14)28(26,27)22-19-12-9-15(2)13-18(19)21(24)20-6-4-5-16(3)23(20)25;1-14-6-9-17(10-7-14)27(25,26)23-20-11-8-15(2)13-19(20)21(24)18-5-4-12-22-16(18)3;21-18(14-7-6-12-19-13-14)16-10-4-5-11-17(16)20-24(22,23)15-8-2-1-3-9-15;15*1-2/h2*4-13,22H,1-3H3;4-13,23H,1-3H3;1-13,20H;15*1-2H3
• InChIKey: IGBCGCLXQDTEJI-UHFFFAOYSA-N
• XLogP: 29.10
• TPSA: 332.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1962.84
LogP ≤ 5	29.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;4-methyl-N-[4-methyl-2-(3-methyl-1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide;4-methyl-N-[4-methyl-2-(6-methyl-1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide;4-methyl-N-[4-methyl-2-(2-methylpyridine-3-carbonyl)phenyl]benzenesulfonamide;N-[2-(pyridine-3-carbonyl)phenyl]benzenesulfonamide?

The IUPAC name of ethane;4-methyl-N-[4-methyl-2-(3-methyl-1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide;4-methyl-N-[4-methyl-2-(6-methyl-1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide;4-methyl-N-[4-methyl-2-(2-methylpyridine-3-carbonyl)phenyl]benzenesulfonamide;N-[2-(pyridine-3-carbonyl)phenyl]benzenesulfonamide (CID 158688616) is ethane;4-methyl-N-[4-methyl-2-(3-methyl-1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide;4-methyl-N-[4-methyl-2-(6-methyl-1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide;4-methyl-N-[4-methyl-2-(2-methylpyridine-3-carbonyl)phenyl]benzenesulfonamide;N-[2-(pyridine-3-carbonyl)phenyl]benzenesulfonamide.

What is the SMILES notation for ethane;4-methyl-N-[4-methyl-2-(3-methyl-1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide;4-methyl-N-[4-methyl-2-(6-methyl-1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide;4-methyl-N-[4-methyl-2-(2-methylpyridine-3-carbonyl)phenyl]benzenesulfonamide;N-[2-(pyridine-3-carbonyl)phenyl]benzenesulfonamide?

The canonical SMILES for ethane;4-methyl-N-[4-methyl-2-(3-methyl-1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide;4-methyl-N-[4-methyl-2-(6-methyl-1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide;4-methyl-N-[4-methyl-2-(2-methylpyridine-3-carbonyl)phenyl]benzenesulfonamide;N-[2-(pyridine-3-carbonyl)phenyl]benzenesulfonamide is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccc(S(=O)(=O)Nc2ccc(C)cc2C(=O)c2c(C)ccc[n+]2[O-])cc1.Cc1ccc(S(=O)(=O)Nc2ccc(C)cc2C(=O)c2cccc(C)[n+]2[O-])cc1.Cc1ccc(S(=O)(=O)Nc2ccc(C)cc2C(=O)c2cccnc2C)cc1.O=C(c1cccnc1)c1ccccc1NS(=O)(=O)c1ccccc1.

What is the InChIKey of ethane;4-methyl-N-[4-methyl-2-(3-methyl-1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide;4-methyl-N-[4-methyl-2-(6-methyl-1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide;4-methyl-N-[4-methyl-2-(2-methylpyridine-3-carbonyl)phenyl]benzenesulfonamide;N-[2-(pyridine-3-carbonyl)phenyl]benzenesulfonamide?

The InChIKey is IGBCGCLXQDTEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H20N2O4S.C21H20N2O3S.C18H14N2O3S.15C2H6/c1-14-6-9-17(10-7-14)28(26,27)22-19-11-8-15(2)13-18(19)21(24)20-16(3)5-4-12-23(20)25;1-14-7-10-17(11-8-14)28(26,27)22-19-12-9-15(2)13-18(19)21(24)20-6-4-5-16(3)23(20)25;1-14-6-9-17(10-7-14)27(25,26)23-20-11-8-15(2)13-19(20)21(24)18-5-4-12-22-16(18)3;21-18(14-7-6-12-19-13-14)16-10-4-5-11-17(16)20-24(22,23)15-8-2-1-3-9-15;15*1-2/h2*4-13,22H,1-3H3;4-13,23H,1-3H3;1-13,20H;15*1-2H3.

What are the key properties of ethane;4-methyl-N-[4-methyl-2-(3-methyl-1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide;4-methyl-N-[4-methyl-2-(6-methyl-1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide;4-methyl-N-[4-methyl-2-(2-methylpyridine-3-carbonyl)phenyl]benzenesulfonamide;N-[2-(pyridine-3-carbonyl)phenyl]benzenesulfonamide?

ethane;4-methyl-N-[4-methyl-2-(3-methyl-1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide;4-methyl-N-[4-methyl-2-(6-methyl-1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide;4-methyl-N-[4-methyl-2-(2-methylpyridine-3-carbonyl)phenyl]benzenesulfonamide;N-[2-(pyridine-3-carbonyl)phenyl]benzenesulfonamide has a molecular weight of 1962.84 g/mol, XLogP of 29.10, 20 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;4-methyl-N-[4-methyl-2-(3-methyl-1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide;4-methyl-N-[4-methyl-2-(6-methyl-1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide;4-methyl-N-[4-methyl-2-(2-methylpyridine-3-carbonyl)phenyl]benzenesulfonamide;N-[2-(pyridine-3-carbonyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 158688616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).