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

C30H25ClF2N4O3S — CID 74539042

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

N-[2-chloro-5-[4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 74539042) has the molecular formula C30H25ClF2N4O3S and a molecular weight of 595.07 g/mol. Its IUPAC name is N-[2-chloro-5-[4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-chloro-5-[4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide
• PubChem CID: 74539042
• Molecular Formula: C30H25ClF2N4O3S
• Molecular Weight: 595.07 g/mol
• Exact Mass: 594.13
• IUPAC Name: N-[2-chloro-5-[4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide
• SMILES: CN(CCO)Cc1ccc(-c2ccnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5F)c4)cc23)cc1
• InChI: InChI=1S/C30H25ClF2N4O3S/c1-37(12-13-38)18-19-2-4-20(5-3-19)24-10-11-34-27-8-6-21(14-25(24)27)22-15-28(30(31)35-17-22)36-41(39,40)29-9-7-23(32)16-26(29)33/h2-11,14-17,36,38H,12-13,18H2,1H3
• InChIKey: RKESVRFPMGDOIT-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 95.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.07
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

The IUPAC name of N-[2-chloro-5-[4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 74539042) is N-[2-chloro-5-[4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

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

The canonical SMILES for N-[2-chloro-5-[4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide is CN(CCO)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-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

The InChIKey is RKESVRFPMGDOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClF2N4O3S/c1-37(12-13-38)18-19-2-4-20(5-3-19)24-10-11-34-27-8-6-21(14-25(24)27)22-15-28(30(31)35-17-22)36-41(39,40)29-9-7-23(32)16-26(29)33/h2-11,14-17,36,38H,12-13,18H2,1H3.

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

N-[2-chloro-5-[4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 595.07 g/mol, XLogP of 6.12, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-5-[4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 74539042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).