ethane;4-imidazo[1,2-a]pyridin-2-ylaniline;N-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-2-methyl-4-methylsulfonylbenzamide;2-methyl-4-methylsulfonylbenzoic acid

C52H64N6O7S2 — CID 159465039

About ethane;4-imidazo[1,2-a]pyridin-2-ylaniline;N-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-2-methyl-4-methylsulfonylbenzamide;2-methyl-4-methylsulfonylbenzoic acid

ethane;4-imidazo[1,2-a]pyridin-2-ylaniline;N-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-2-methyl-4-methylsulfonylbenzamide;2-methyl-4-methylsulfonylbenzoic acid (PubChem CID 159465039) has the molecular formula C52H64N6O7S2 and a molecular weight of 949.25 g/mol. Its IUPAC name is ethane;4-imidazo[1,2-a]pyridin-2-ylaniline;N-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-2-methyl-4-methylsulfonylbenzamide;2-methyl-4-methylsulfonylbenzoic acid.

Molecular Properties

• Compound Name: ethane;4-imidazo[1,2-a]pyridin-2-ylaniline;N-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-2-methyl-4-methylsulfonylbenzamide;2-methyl-4-methylsulfonylbenzoic acid
• PubChem CID: 159465039
• Molecular Formula: C52H64N6O7S2
• Molecular Weight: 949.25 g/mol
• Exact Mass: 948.43
• IUPAC Name: ethane;4-imidazo[1,2-a]pyridin-2-ylaniline;N-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-2-methyl-4-methylsulfonylbenzamide;2-methyl-4-methylsulfonylbenzoic acid
• SMILES: CC.CC.CC.CC.Cc1cc(S(C)(=O)=O)ccc1C(=O)Nc1ccc(-c2cn3ccccc3n2)cc1.Cc1cc(S(C)(=O)=O)ccc1C(=O)O.Nc1ccc(-c2cn3ccccc3n2)cc1
• InChI: InChI=1S/C22H19N3O3S.C13H11N3.C9H10O4S.4C2H6/c1-15-13-18(29(2,27)28)10-11-19(15)22(26)23-17-8-6-16(7-9-17)20-14-25-12-4-3-5-21(25)24-20;14-11-6-4-10(5-7-11)12-9-16-8-2-1-3-13(16)15-12;1-6-5-7(14(2,12)13)3-4-8(6)9(10)11;4*1-2/h3-14H,1-2H3,(H,23,26);1-9H,14H2;3-5H,1-2H3,(H,10,11);4*1-2H3
• InChIKey: LVBMFWJTYSJWFI-UHFFFAOYSA-N
• XLogP: 11.75
• TPSA: 195.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.25
LogP ≤ 5	11.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;4-imidazo[1,2-a]pyridin-2-ylaniline;N-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-2-methyl-4-methylsulfonylbenzamide;2-methyl-4-methylsulfonylbenzoic acid?

The IUPAC name of ethane;4-imidazo[1,2-a]pyridin-2-ylaniline;N-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-2-methyl-4-methylsulfonylbenzamide;2-methyl-4-methylsulfonylbenzoic acid (CID 159465039) is ethane;4-imidazo[1,2-a]pyridin-2-ylaniline;N-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-2-methyl-4-methylsulfonylbenzamide;2-methyl-4-methylsulfonylbenzoic acid.

What is the SMILES notation for ethane;4-imidazo[1,2-a]pyridin-2-ylaniline;N-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-2-methyl-4-methylsulfonylbenzamide;2-methyl-4-methylsulfonylbenzoic acid?

The canonical SMILES for ethane;4-imidazo[1,2-a]pyridin-2-ylaniline;N-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-2-methyl-4-methylsulfonylbenzamide;2-methyl-4-methylsulfonylbenzoic acid is CC.CC.CC.CC.Cc1cc(S(C)(=O)=O)ccc1C(=O)Nc1ccc(-c2cn3ccccc3n2)cc1.Cc1cc(S(C)(=O)=O)ccc1C(=O)O.Nc1ccc(-c2cn3ccccc3n2)cc1.

What is the InChIKey of ethane;4-imidazo[1,2-a]pyridin-2-ylaniline;N-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-2-methyl-4-methylsulfonylbenzamide;2-methyl-4-methylsulfonylbenzoic acid?

The InChIKey is LVBMFWJTYSJWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S.C13H11N3.C9H10O4S.4C2H6/c1-15-13-18(29(2,27)28)10-11-19(15)22(26)23-17-8-6-16(7-9-17)20-14-25-12-4-3-5-21(25)24-20;14-11-6-4-10(5-7-11)12-9-16-8-2-1-3-13(16)15-12;1-6-5-7(14(2,12)13)3-4-8(6)9(10)11;4*1-2/h3-14H,1-2H3,(H,23,26);1-9H,14H2;3-5H,1-2H3,(H,10,11);4*1-2H3.

What are the key properties of ethane;4-imidazo[1,2-a]pyridin-2-ylaniline;N-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-2-methyl-4-methylsulfonylbenzamide;2-methyl-4-methylsulfonylbenzoic acid?

ethane;4-imidazo[1,2-a]pyridin-2-ylaniline;N-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-2-methyl-4-methylsulfonylbenzamide;2-methyl-4-methylsulfonylbenzoic acid has a molecular weight of 949.25 g/mol, XLogP of 11.75, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;4-imidazo[1,2-a]pyridin-2-ylaniline;N-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-2-methyl-4-methylsulfonylbenzamide;2-methyl-4-methylsulfonylbenzoic acid is sourced from PubChem (CID 159465039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).