6-[(3,5-dimethylphenyl)sulfonylamino]-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid

C27H33N5O5S — CID 50772313

About 6-[(3,5-dimethylphenyl)sulfonylamino]-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid

6-[(3,5-dimethylphenyl)sulfonylamino]-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid (PubChem CID 50772313) has the molecular formula C27H33N5O5S and a molecular weight of 539.66 g/mol. Its IUPAC name is 6-[(3,5-dimethylphenyl)sulfonylamino]-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid.

Molecular Properties

• Compound Name: 6-[(3,5-dimethylphenyl)sulfonylamino]-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid
• PubChem CID: 50772313
• Molecular Formula: C27H33N5O5S
• Molecular Weight: 539.66 g/mol
• Exact Mass: 539.22
• IUPAC Name: 6-[(3,5-dimethylphenyl)sulfonylamino]-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid
• SMILES: CCCNC(=O)CN1CCN(c2cc(C(=O)O)c3cc(NS(=O)(=O)c4cc(C)cc(C)c4)ccc3n2)CC1
• InChI: InChI=1S/C27H33N5O5S/c1-4-7-28-26(33)17-31-8-10-32(11-9-31)25-16-23(27(34)35)22-15-20(5-6-24(22)29-25)30-38(36,37)21-13-18(2)12-19(3)14-21/h5-6,12-16,30H,4,7-11,17H2,1-3H3,(H,28,33)(H,34,35)
• InChIKey: NUVGKMRYKWZPMK-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 131.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.66
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[(3,5-dimethylphenyl)sulfonylamino]-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid?

The IUPAC name of 6-[(3,5-dimethylphenyl)sulfonylamino]-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid (CID 50772313) is 6-[(3,5-dimethylphenyl)sulfonylamino]-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid.

What is the SMILES notation for 6-[(3,5-dimethylphenyl)sulfonylamino]-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid?

The canonical SMILES for 6-[(3,5-dimethylphenyl)sulfonylamino]-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid is CCCNC(=O)CN1CCN(c2cc(C(=O)O)c3cc(NS(=O)(=O)c4cc(C)cc(C)c4)ccc3n2)CC1.

What is the InChIKey of 6-[(3,5-dimethylphenyl)sulfonylamino]-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid?

The InChIKey is NUVGKMRYKWZPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O5S/c1-4-7-28-26(33)17-31-8-10-32(11-9-31)25-16-23(27(34)35)22-15-20(5-6-24(22)29-25)30-38(36,37)21-13-18(2)12-19(3)14-21/h5-6,12-16,30H,4,7-11,17H2,1-3H3,(H,28,33)(H,34,35).

What are the key properties of 6-[(3,5-dimethylphenyl)sulfonylamino]-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid?

6-[(3,5-dimethylphenyl)sulfonylamino]-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid has a molecular weight of 539.66 g/mol, XLogP of 3.00, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3,5-dimethylphenyl)sulfonylamino]-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid is sourced from PubChem (CID 50772313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).