N-[2-chloro-5-[4-[4-[(dimethylamino)methyl]phenyl]quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide

C29H23ClF2N4O2S — CID 121406011

About N-[2-chloro-5-[4-[4-[(dimethylamino)methyl]phenyl]quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide

N-[2-chloro-5-[4-[4-[(dimethylamino)methyl]phenyl]quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 121406011) has the molecular formula C29H23ClF2N4O2S and a molecular weight of 565.05 g/mol. Its IUPAC name is N-[2-chloro-5-[4-[4-[(dimethylamino)methyl]phenyl]quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-chloro-5-[4-[4-[(dimethylamino)methyl]phenyl]quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide
• PubChem CID: 121406011
• Molecular Formula: C29H23ClF2N4O2S
• Molecular Weight: 565.05 g/mol
• Exact Mass: 564.12
• IUPAC Name: N-[2-chloro-5-[4-[4-[(dimethylamino)methyl]phenyl]quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide
• SMILES: CN(C)Cc1ccc(-c2ccnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5F)c4)cc23)cc1
• InChI: InChI=1S/C29H23ClF2N4O2S/c1-36(2)17-18-3-5-19(6-4-18)23-11-12-33-26-9-7-20(13-24(23)26)21-14-27(29(30)34-16-21)35-39(37,38)28-10-8-22(31)15-25(28)32/h3-16,35H,17H2,1-2H3
• InChIKey: FJLJTMIUVZNAAN-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.05
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[4-[4-[(dimethylamino)methyl]phenyl]quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

The IUPAC name of N-[2-chloro-5-[4-[4-[(dimethylamino)methyl]phenyl]quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 121406011) is N-[2-chloro-5-[4-[4-[(dimethylamino)methyl]phenyl]quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

What is the SMILES notation for N-[2-chloro-5-[4-[4-[(dimethylamino)methyl]phenyl]quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

The canonical SMILES for N-[2-chloro-5-[4-[4-[(dimethylamino)methyl]phenyl]quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide is CN(C)Cc1ccc(-c2ccnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5F)c4)cc23)cc1.

What is the InChIKey of N-[2-chloro-5-[4-[4-[(dimethylamino)methyl]phenyl]quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

The InChIKey is FJLJTMIUVZNAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClF2N4O2S/c1-36(2)17-18-3-5-19(6-4-18)23-11-12-33-26-9-7-20(13-24(23)26)21-14-27(29(30)34-16-21)35-39(37,38)28-10-8-22(31)15-25(28)32/h3-16,35H,17H2,1-2H3.

What are the key properties of N-[2-chloro-5-[4-[4-[(dimethylamino)methyl]phenyl]quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

N-[2-chloro-5-[4-[4-[(dimethylamino)methyl]phenyl]quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 565.05 g/mol, XLogP of 6.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-5-[4-[4-[(dimethylamino)methyl]phenyl]quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 121406011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).