2,4-difluoro-N-[2-methoxy-5-[4-[4-(5-oxooxolane-2-carbonyl)piperazin-1-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide

C30H27F2N5O6S — CID 70666718

About 2,4-difluoro-N-[2-methoxy-5-[4-[4-(5-oxooxolane-2-carbonyl)piperazin-1-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide

2,4-difluoro-N-[2-methoxy-5-[4-[4-(5-oxooxolane-2-carbonyl)piperazin-1-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 70666718) has the molecular formula C30H27F2N5O6S and a molecular weight of 623.64 g/mol. Its IUPAC name is 2,4-difluoro-N-[2-methoxy-5-[4-[4-(5-oxooxolane-2-carbonyl)piperazin-1-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2,4-difluoro-N-[2-methoxy-5-[4-[4-(5-oxooxolane-2-carbonyl)piperazin-1-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide
• PubChem CID: 70666718
• Molecular Formula: C30H27F2N5O6S
• Molecular Weight: 623.64 g/mol
• Exact Mass: 623.17
• IUPAC Name: 2,4-difluoro-N-[2-methoxy-5-[4-[4-(5-oxooxolane-2-carbonyl)piperazin-1-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide
• SMILES: COc1ncc(-c2ccc3nccc(N4CCN(C(=O)C5CCC(=O)O5)CC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
• InChI: InChI=1S/C30H27F2N5O6S/c1-42-29-24(35-44(40,41)27-6-3-20(31)16-22(27)32)15-19(17-34-29)18-2-4-23-21(14-18)25(8-9-33-23)36-10-12-37(13-11-36)30(39)26-5-7-28(38)43-26/h2-4,6,8-9,14-17,26,35H,5,7,10-13H2,1H3
• InChIKey: DWJWTTHBNUMDOJ-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 131.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.64
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[2-methoxy-5-[4-[4-(5-oxooxolane-2-carbonyl)piperazin-1-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide?

The IUPAC name of 2,4-difluoro-N-[2-methoxy-5-[4-[4-(5-oxooxolane-2-carbonyl)piperazin-1-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide (CID 70666718) is 2,4-difluoro-N-[2-methoxy-5-[4-[4-(5-oxooxolane-2-carbonyl)piperazin-1-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide.

What is the SMILES notation for 2,4-difluoro-N-[2-methoxy-5-[4-[4-(5-oxooxolane-2-carbonyl)piperazin-1-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide?

The canonical SMILES for 2,4-difluoro-N-[2-methoxy-5-[4-[4-(5-oxooxolane-2-carbonyl)piperazin-1-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide is COc1ncc(-c2ccc3nccc(N4CCN(C(=O)C5CCC(=O)O5)CC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.

What is the InChIKey of 2,4-difluoro-N-[2-methoxy-5-[4-[4-(5-oxooxolane-2-carbonyl)piperazin-1-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide?

The InChIKey is DWJWTTHBNUMDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2N5O6S/c1-42-29-24(35-44(40,41)27-6-3-20(31)16-22(27)32)15-19(17-34-29)18-2-4-23-21(14-18)25(8-9-33-23)36-10-12-37(13-11-36)30(39)26-5-7-28(38)43-26/h2-4,6,8-9,14-17,26,35H,5,7,10-13H2,1H3.

What are the key properties of 2,4-difluoro-N-[2-methoxy-5-[4-[4-(5-oxooxolane-2-carbonyl)piperazin-1-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide?

2,4-difluoro-N-[2-methoxy-5-[4-[4-(5-oxooxolane-2-carbonyl)piperazin-1-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 623.64 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-difluoro-N-[2-methoxy-5-[4-[4-(5-oxooxolane-2-carbonyl)piperazin-1-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 70666718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).