N-[5-[2-amino-3-(2-methoxy-5-propan-2-ylphenyl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

C31H28F2N4O4S — CID 66800560

About N-[5-[2-amino-3-(2-methoxy-5-propan-2-ylphenyl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

N-[5-[2-amino-3-(2-methoxy-5-propan-2-ylphenyl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 66800560) has the molecular formula C31H28F2N4O4S and a molecular weight of 590.65 g/mol. Its IUPAC name is N-[5-[2-amino-3-(2-methoxy-5-propan-2-ylphenyl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[5-[2-amino-3-(2-methoxy-5-propan-2-ylphenyl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
• PubChem CID: 66800560
• Molecular Formula: C31H28F2N4O4S
• Molecular Weight: 590.65 g/mol
• Exact Mass: 590.18
• IUPAC Name: N-[5-[2-amino-3-(2-methoxy-5-propan-2-ylphenyl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
• SMILES: COc1ccc(C(C)C)cc1-c1cc2cc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4F)c3)ccc2nc1N
• InChI: InChI=1S/C31H28F2N4O4S/c1-17(2)18-6-9-28(40-3)23(12-18)24-13-20-11-19(5-8-26(20)36-30(24)34)21-14-27(31(41-4)35-16-21)37-42(38,39)29-10-7-22(32)15-25(29)33/h5-17,37H,1-4H3,(H2,34,36)
• InChIKey: IGAGTGLFCNMAQR-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 116.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.65
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-amino-3-(2-methoxy-5-propan-2-ylphenyl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

The IUPAC name of N-[5-[2-amino-3-(2-methoxy-5-propan-2-ylphenyl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 66800560) is N-[5-[2-amino-3-(2-methoxy-5-propan-2-ylphenyl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

What is the SMILES notation for N-[5-[2-amino-3-(2-methoxy-5-propan-2-ylphenyl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

The canonical SMILES for N-[5-[2-amino-3-(2-methoxy-5-propan-2-ylphenyl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is COc1ccc(C(C)C)cc1-c1cc2cc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4F)c3)ccc2nc1N.

What is the InChIKey of N-[5-[2-amino-3-(2-methoxy-5-propan-2-ylphenyl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

The InChIKey is IGAGTGLFCNMAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F2N4O4S/c1-17(2)18-6-9-28(40-3)23(12-18)24-13-20-11-19(5-8-26(20)36-30(24)34)21-14-27(31(41-4)35-16-21)37-42(38,39)29-10-7-22(32)15-25(29)33/h5-17,37H,1-4H3,(H2,34,36).

What are the key properties of N-[5-[2-amino-3-(2-methoxy-5-propan-2-ylphenyl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

N-[5-[2-amino-3-(2-methoxy-5-propan-2-ylphenyl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 590.65 g/mol, XLogP of 6.77, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-amino-3-(2-methoxy-5-propan-2-ylphenyl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 66800560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).