6-[(4-ethylphenyl)sulfonylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid

C29H30N4O5S — CID 46298233

About 6-[(4-ethylphenyl)sulfonylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid

6-[(4-ethylphenyl)sulfonylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid (PubChem CID 46298233) has the molecular formula C29H30N4O5S and a molecular weight of 546.65 g/mol. Its IUPAC name is 6-[(4-ethylphenyl)sulfonylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid.

Molecular Properties

• Compound Name: 6-[(4-ethylphenyl)sulfonylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid
• PubChem CID: 46298233
• Molecular Formula: C29H30N4O5S
• Molecular Weight: 546.65 g/mol
• Exact Mass: 546.19
• IUPAC Name: 6-[(4-ethylphenyl)sulfonylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid
• SMILES: CCc1ccc(S(=O)(=O)Nc2ccc3nc(N4CCN(c5ccccc5OC)CC4)cc(C(=O)O)c3c2)cc1
• InChI: InChI=1S/C29H30N4O5S/c1-3-20-8-11-22(12-9-20)39(36,37)31-21-10-13-25-23(18-21)24(29(34)35)19-28(30-25)33-16-14-32(15-17-33)26-6-4-5-7-27(26)38-2/h4-13,18-19,31H,3,14-17H2,1-2H3,(H,34,35)
• InChIKey: BQKYEXFOEQUAFC-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 112.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.65
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[(4-ethylphenyl)sulfonylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid?

The IUPAC name of 6-[(4-ethylphenyl)sulfonylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid (CID 46298233) is 6-[(4-ethylphenyl)sulfonylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid.

What is the SMILES notation for 6-[(4-ethylphenyl)sulfonylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid?

The canonical SMILES for 6-[(4-ethylphenyl)sulfonylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid is CCc1ccc(S(=O)(=O)Nc2ccc3nc(N4CCN(c5ccccc5OC)CC4)cc(C(=O)O)c3c2)cc1.

What is the InChIKey of 6-[(4-ethylphenyl)sulfonylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid?

The InChIKey is BQKYEXFOEQUAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O5S/c1-3-20-8-11-22(12-9-20)39(36,37)31-21-10-13-25-23(18-21)24(29(34)35)19-28(30-25)33-16-14-32(15-17-33)26-6-4-5-7-27(26)38-2/h4-13,18-19,31H,3,14-17H2,1-2H3,(H,34,35).

What are the key properties of 6-[(4-ethylphenyl)sulfonylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid?

6-[(4-ethylphenyl)sulfonylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid has a molecular weight of 546.65 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4-ethylphenyl)sulfonylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid is sourced from PubChem (CID 46298233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).