2-fluoro-N-[5-[7-fluoro-4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]quinolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide

C30H27F2N5O5S — CID 169171477

About 2-fluoro-N-[5-[7-fluoro-4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]quinolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide

2-fluoro-N-[5-[7-fluoro-4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]quinolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide (PubChem CID 169171477) has the molecular formula C30H27F2N5O5S and a molecular weight of 607.64 g/mol. Its IUPAC name is 2-fluoro-N-[5-[7-fluoro-4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]quinolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[5-[7-fluoro-4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]quinolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide
• PubChem CID: 169171477
• Molecular Formula: C30H27F2N5O5S
• Molecular Weight: 607.64 g/mol
• Exact Mass: 607.17
• IUPAC Name: 2-fluoro-N-[5-[7-fluoro-4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]quinolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide
• SMILES: COc1ncc(-c2cc3c(N4CCN(C(=O)/C=C/C(C)=O)CC4)ccnc3cc2F)cc1NS(=O)(=O)c1ccccc1F
• InChI: InChI=1S/C30H27F2N5O5S/c1-19(38)7-8-29(39)37-13-11-36(12-14-37)27-9-10-33-25-17-24(32)21(16-22(25)27)20-15-26(30(42-2)34-18-20)35-43(40,41)28-6-4-3-5-23(28)31/h3-10,15-18,35H,11-14H2,1-2H3/b8-7+
• InChIKey: CCTIQBMBNDGYIB-BQYQJAHWSA-N
• XLogP: 4.18
• TPSA: 121.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.64
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[5-[7-fluoro-4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]quinolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide?

The IUPAC name of 2-fluoro-N-[5-[7-fluoro-4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]quinolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide (CID 169171477) is 2-fluoro-N-[5-[7-fluoro-4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]quinolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide.

What is the SMILES notation for 2-fluoro-N-[5-[7-fluoro-4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]quinolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide?

The canonical SMILES for 2-fluoro-N-[5-[7-fluoro-4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]quinolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide is COc1ncc(-c2cc3c(N4CCN(C(=O)/C=C/C(C)=O)CC4)ccnc3cc2F)cc1NS(=O)(=O)c1ccccc1F.

What is the InChIKey of 2-fluoro-N-[5-[7-fluoro-4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]quinolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide?

The InChIKey is CCTIQBMBNDGYIB-BQYQJAHWSA-N. The full InChI is InChI=1S/C30H27F2N5O5S/c1-19(38)7-8-29(39)37-13-11-36(12-14-37)27-9-10-33-25-17-24(32)21(16-22(25)27)20-15-26(30(42-2)34-18-20)35-43(40,41)28-6-4-3-5-23(28)31/h3-10,15-18,35H,11-14H2,1-2H3/b8-7+.

What are the key properties of 2-fluoro-N-[5-[7-fluoro-4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]quinolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide?

2-fluoro-N-[5-[7-fluoro-4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]quinolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide has a molecular weight of 607.64 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[5-[7-fluoro-4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]quinolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 169171477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).