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

C28H19F5N4O4S — CID 66806834

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

N-[5-[2-amino-3-[3-(trifluoromethoxy)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 66806834) has the molecular formula C28H19F5N4O4S and a molecular weight of 602.54 g/mol. Its IUPAC name is N-[5-[2-amino-3-[3-(trifluoromethoxy)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[5-[2-amino-3-[3-(trifluoromethoxy)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
• PubChem CID: 66806834
• Molecular Formula: C28H19F5N4O4S
• Molecular Weight: 602.54 g/mol
• Exact Mass: 602.10
• IUPAC Name: N-[5-[2-amino-3-[3-(trifluoromethoxy)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
• SMILES: COc1ncc(-c2ccc3nc(N)c(-c4cccc(OC(F)(F)F)c4)cc3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
• InChI: InChI=1S/C28H19F5N4O4S/c1-40-27-24(37-42(38,39)25-8-6-19(29)13-22(25)30)12-18(14-35-27)15-5-7-23-17(9-15)11-21(26(34)36-23)16-3-2-4-20(10-16)41-28(31,32)33/h2-14,37H,1H3,(H2,34,36)
• InChIKey: CNNPNRNTIUJSRB-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 116.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.54
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[5-[2-amino-3-[3-(trifluoromethoxy)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 66806834) is N-[5-[2-amino-3-[3-(trifluoromethoxy)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

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

The canonical SMILES for N-[5-[2-amino-3-[3-(trifluoromethoxy)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is COc1ncc(-c2ccc3nc(N)c(-c4cccc(OC(F)(F)F)c4)cc3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.

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

The InChIKey is CNNPNRNTIUJSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F5N4O4S/c1-40-27-24(37-42(38,39)25-8-6-19(29)13-22(25)30)12-18(14-35-27)15-5-7-23-17(9-15)11-21(26(34)36-23)16-3-2-4-20(10-16)41-28(31,32)33/h2-14,37H,1H3,(H2,34,36).

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

N-[5-[2-amino-3-[3-(trifluoromethoxy)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 602.54 g/mol, XLogP of 6.53, 7 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-[3-(trifluoromethoxy)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 66806834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).