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

C30H29F2N5O4S — CID 162644684

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

2,4-difluoro-N-[2-methoxy-5-[4-[(E)-4-(4-methylpiperazin-1-yl)-4-oxobut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 162644684) has the molecular formula C30H29F2N5O4S and a molecular weight of 593.66 g/mol. Its IUPAC name is 2,4-difluoro-N-[2-methoxy-5-[4-[(E)-4-(4-methylpiperazin-1-yl)-4-oxobut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2,4-difluoro-N-[2-methoxy-5-[4-[(E)-4-(4-methylpiperazin-1-yl)-4-oxobut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide
• PubChem CID: 162644684
• Molecular Formula: C30H29F2N5O4S
• Molecular Weight: 593.66 g/mol
• Exact Mass: 593.19
• IUPAC Name: 2,4-difluoro-N-[2-methoxy-5-[4-[(E)-4-(4-methylpiperazin-1-yl)-4-oxobut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide
• SMILES: COc1ncc(-c2ccc3nccc(/C(C)=C/C(=O)N4CCN(C)CC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
• InChI: InChI=1S/C30H29F2N5O4S/c1-19(14-29(38)37-12-10-36(2)11-13-37)23-8-9-33-26-6-4-20(15-24(23)26)21-16-27(30(41-3)34-18-21)35-42(39,40)28-7-5-22(31)17-25(28)32/h4-9,14-18,35H,10-13H2,1-3H3/b19-14+
• InChIKey: RZMAPGTVSWFYCK-XMHGGMMESA-N
• XLogP: 4.56
• TPSA: 104.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.66
LogP ≤ 5	4.56
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)-4-(4-methylpiperazin-1-yl)-4-oxobut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide?

The IUPAC name of 2,4-difluoro-N-[2-methoxy-5-[4-[(E)-4-(4-methylpiperazin-1-yl)-4-oxobut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide (CID 162644684) is 2,4-difluoro-N-[2-methoxy-5-[4-[(E)-4-(4-methylpiperazin-1-yl)-4-oxobut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide.

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

The canonical SMILES for 2,4-difluoro-N-[2-methoxy-5-[4-[(E)-4-(4-methylpiperazin-1-yl)-4-oxobut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide is COc1ncc(-c2ccc3nccc(/C(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)-4-(4-methylpiperazin-1-yl)-4-oxobut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide?

The InChIKey is RZMAPGTVSWFYCK-XMHGGMMESA-N. The full InChI is InChI=1S/C30H29F2N5O4S/c1-19(14-29(38)37-12-10-36(2)11-13-37)23-8-9-33-26-6-4-20(15-24(23)26)21-16-27(30(41-3)34-18-21)35-42(39,40)28-7-5-22(31)17-25(28)32/h4-9,14-18,35H,10-13H2,1-3H3/b19-14+.

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

2,4-difluoro-N-[2-methoxy-5-[4-[(E)-4-(4-methylpiperazin-1-yl)-4-oxobut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 593.66 g/mol, XLogP of 4.56, 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)-4-(4-methylpiperazin-1-yl)-4-oxobut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 162644684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).