ethane;4-methyl-N-[4-methyl-2-(2-methyl-1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide;4-methyl-N-[4-methyl-2-(3-methyl-1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide;N-[2-(pyridazine-3-carbonyl)phenyl]benzenesulfonamide;N-[2-(pyrimidine-4-carbonyl)phenyl]benzenesulfonamide

C112H174N10O14S4 — CID 159443333

About ethane;4-methyl-N-[4-methyl-2-(2-methyl-1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide;4-methyl-N-[4-methyl-2-(3-methyl-1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide;N-[2-(pyridazine-3-carbonyl)phenyl]benzenesulfonamide;N-[2-(pyrimidine-4-carbonyl)phenyl]benzenesulfonamide

ethane;4-methyl-N-[4-methyl-2-(2-methyl-1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide;4-methyl-N-[4-methyl-2-(3-methyl-1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide;N-[2-(pyridazine-3-carbonyl)phenyl]benzenesulfonamide;N-[2-(pyrimidine-4-carbonyl)phenyl]benzenesulfonamide (PubChem CID 159443333) has the molecular formula C112H174N10O14S4 and a molecular weight of 2012.95 g/mol. Its IUPAC name is ethane;4-methyl-N-[4-methyl-2-(2-methyl-1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide;4-methyl-N-[4-methyl-2-(3-methyl-1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide;N-[2-(pyridazine-3-carbonyl)phenyl]benzenesulfonamide;N-[2-(pyrimidine-4-carbonyl)phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: ethane;4-methyl-N-[4-methyl-2-(2-methyl-1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide;4-methyl-N-[4-methyl-2-(3-methyl-1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide;N-[2-(pyridazine-3-carbonyl)phenyl]benzenesulfonamide;N-[2-(pyrimidine-4-carbonyl)phenyl]benzenesulfonamide
• PubChem CID: 159443333
• Molecular Formula: C112H174N10O14S4
• Molecular Weight: 2012.95 g/mol
• Exact Mass: 2011.21
• IUPAC Name: ethane;4-methyl-N-[4-methyl-2-(2-methyl-1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide;4-methyl-N-[4-methyl-2-(3-methyl-1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide;N-[2-(pyridazine-3-carbonyl)phenyl]benzenesulfonamide;N-[2-(pyrimidine-4-carbonyl)phenyl]benzenesulfonamide
• SMILES: CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccc(S(=O)(=O)Nc2ccc(C)cc2C(=O)c2cc[n+]([O-])c(C)c2)cc1.Cc1ccc(S(=O)(=O)Nc2ccc(C)cc2C(=O)c2cc[n+]([O-])cc2C)cc1.O=C(c1cccnn1)c1ccccc1NS(=O)(=O)c1ccccc1.O=C(c1ccncn1)c1ccccc1NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/2C21H20N2O4S.2C17H13N3O3S.18C2H6/c1-14-4-7-18(8-5-14)28(26,27)22-20-9-6-15(2)12-19(20)21(24)17-10-11-23(25)16(3)13-17;1-14-4-7-17(8-5-14)28(26,27)22-20-9-6-15(2)12-19(20)21(24)18-10-11-23(25)13-16(18)3;21-17(16-11-6-12-18-19-16)14-9-4-5-10-15(14)20-24(22,23)13-7-2-1-3-8-13;21-17(16-10-11-18-12-19-16)14-8-4-5-9-15(14)20-24(22,23)13-6-2-1-3-7-13;18*1-2/h2*4-13,22H,1-3H3;2*1-12,20H;18*1-2H3
• InChIKey: LSLFQZSLZLNVPA-UHFFFAOYSA-N
• XLogP: 30.04
• TPSA: 358.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2012.95
LogP ≤ 5	30.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

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-(2-methyl-1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide;4-methyl-N-[4-methyl-2-(3-methyl-1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide;N-[2-(pyridazine-3-carbonyl)phenyl]benzenesulfonamide;N-[2-(pyrimidine-4-carbonyl)phenyl]benzenesulfonamide?

The IUPAC name of ethane;4-methyl-N-[4-methyl-2-(2-methyl-1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide;4-methyl-N-[4-methyl-2-(3-methyl-1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide;N-[2-(pyridazine-3-carbonyl)phenyl]benzenesulfonamide;N-[2-(pyrimidine-4-carbonyl)phenyl]benzenesulfonamide (CID 159443333) is ethane;4-methyl-N-[4-methyl-2-(2-methyl-1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide;4-methyl-N-[4-methyl-2-(3-methyl-1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide;N-[2-(pyridazine-3-carbonyl)phenyl]benzenesulfonamide;N-[2-(pyrimidine-4-carbonyl)phenyl]benzenesulfonamide.

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

The canonical SMILES for ethane;4-methyl-N-[4-methyl-2-(2-methyl-1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide;4-methyl-N-[4-methyl-2-(3-methyl-1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide;N-[2-(pyridazine-3-carbonyl)phenyl]benzenesulfonamide;N-[2-(pyrimidine-4-carbonyl)phenyl]benzenesulfonamide is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccc(S(=O)(=O)Nc2ccc(C)cc2C(=O)c2cc[n+]([O-])c(C)c2)cc1.Cc1ccc(S(=O)(=O)Nc2ccc(C)cc2C(=O)c2cc[n+]([O-])cc2C)cc1.O=C(c1cccnn1)c1ccccc1NS(=O)(=O)c1ccccc1.O=C(c1ccncn1)c1ccccc1NS(=O)(=O)c1ccccc1.

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

The InChIKey is LSLFQZSLZLNVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H20N2O4S.2C17H13N3O3S.18C2H6/c1-14-4-7-18(8-5-14)28(26,27)22-20-9-6-15(2)12-19(20)21(24)17-10-11-23(25)16(3)13-17;1-14-4-7-17(8-5-14)28(26,27)22-20-9-6-15(2)12-19(20)21(24)18-10-11-23(25)13-16(18)3;21-17(16-11-6-12-18-19-16)14-9-4-5-10-15(14)20-24(22,23)13-7-2-1-3-8-13;21-17(16-10-11-18-12-19-16)14-8-4-5-9-15(14)20-24(22,23)13-6-2-1-3-7-13;18*1-2/h2*4-13,22H,1-3H3;2*1-12,20H;18*1-2H3.

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

ethane;4-methyl-N-[4-methyl-2-(2-methyl-1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide;4-methyl-N-[4-methyl-2-(3-methyl-1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide;N-[2-(pyridazine-3-carbonyl)phenyl]benzenesulfonamide;N-[2-(pyrimidine-4-carbonyl)phenyl]benzenesulfonamide has a molecular weight of 2012.95 g/mol, XLogP of 30.04, 20 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;4-methyl-N-[4-methyl-2-(2-methyl-1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide;4-methyl-N-[4-methyl-2-(3-methyl-1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide;N-[2-(pyridazine-3-carbonyl)phenyl]benzenesulfonamide;N-[2-(pyrimidine-4-carbonyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 159443333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).