2,4-difluoro-N-[2-methoxy-5-[4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide

C29H27F2N5O4S — CID 162669724

About 2,4-difluoro-N-[2-methoxy-5-[4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide

2,4-difluoro-N-[2-methoxy-5-[4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 162669724) has the molecular formula C29H27F2N5O4S and a molecular weight of 579.63 g/mol. Its IUPAC name is 2,4-difluoro-N-[2-methoxy-5-[4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2,4-difluoro-N-[2-methoxy-5-[4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide
• PubChem CID: 162669724
• Molecular Formula: C29H27F2N5O4S
• Molecular Weight: 579.63 g/mol
• Exact Mass: 579.18
• IUPAC Name: 2,4-difluoro-N-[2-methoxy-5-[4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide
• SMILES: COc1ncc(-c2ccc3nccc(/C=C/C(=O)N4CCN(C)CC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
• InChI: InChI=1S/C29H27F2N5O4S/c1-35-11-13-36(14-12-35)28(37)8-4-19-9-10-32-25-6-3-20(15-23(19)25)21-16-26(29(40-2)33-18-21)34-41(38,39)27-7-5-22(30)17-24(27)31/h3-10,15-18,34H,11-14H2,1-2H3/b8-4+
• InChIKey: PSNIWFGSRBDMFK-XBXARRHUSA-N
• XLogP: 4.17
• TPSA: 104.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.63
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[2-methoxy-5-[4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide?

The IUPAC name of 2,4-difluoro-N-[2-methoxy-5-[4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide (CID 162669724) is 2,4-difluoro-N-[2-methoxy-5-[4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide.

What is the SMILES notation for 2,4-difluoro-N-[2-methoxy-5-[4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide?

The canonical SMILES for 2,4-difluoro-N-[2-methoxy-5-[4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide is COc1ncc(-c2ccc3nccc(/C=C/C(=O)N4CCN(C)CC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.

What is the InChIKey of 2,4-difluoro-N-[2-methoxy-5-[4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide?

The InChIKey is PSNIWFGSRBDMFK-XBXARRHUSA-N. The full InChI is InChI=1S/C29H27F2N5O4S/c1-35-11-13-36(14-12-35)28(37)8-4-19-9-10-32-25-6-3-20(15-23(19)25)21-16-26(29(40-2)33-18-21)34-41(38,39)27-7-5-22(30)17-24(27)31/h3-10,15-18,34H,11-14H2,1-2H3/b8-4+.

What are the key properties of 2,4-difluoro-N-[2-methoxy-5-[4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide?

2,4-difluoro-N-[2-methoxy-5-[4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 579.63 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-difluoro-N-[2-methoxy-5-[4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 162669724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).