N-[5-[2-amino-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

C33H30F2N6O4S — CID 66806965

About N-[5-[2-amino-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

N-[5-[2-amino-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 66806965) has the molecular formula C33H30F2N6O4S and a molecular weight of 644.70 g/mol. Its IUPAC name is N-[5-[2-amino-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[5-[2-amino-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
• PubChem CID: 66806965
• Molecular Formula: C33H30F2N6O4S
• Molecular Weight: 644.70 g/mol
• Exact Mass: 644.20
• IUPAC Name: N-[5-[2-amino-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
• SMILES: COc1ncc(-c2ccc3nc(N)c(-c4cccc(C(=O)N5CCN(C)CC5)c4)cc3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
• InChI: InChI=1S/C33H30F2N6O4S/c1-40-10-12-41(13-11-40)33(42)22-5-3-4-21(15-22)26-16-23-14-20(6-8-28(23)38-31(26)36)24-17-29(32(45-2)37-19-24)39-46(43,44)30-9-7-25(34)18-27(30)35/h3-9,14-19,39H,10-13H2,1-2H3,(H2,36,38)
• InChIKey: GXIQGKOOXNKBNA-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 130.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.70
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-amino-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

The IUPAC name of N-[5-[2-amino-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 66806965) is N-[5-[2-amino-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

What is the SMILES notation for N-[5-[2-amino-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

The canonical SMILES for N-[5-[2-amino-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is COc1ncc(-c2ccc3nc(N)c(-c4cccc(C(=O)N5CCN(C)CC5)c4)cc3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.

What is the InChIKey of N-[5-[2-amino-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

The InChIKey is GXIQGKOOXNKBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F2N6O4S/c1-40-10-12-41(13-11-40)33(42)22-5-3-4-21(15-22)26-16-23-14-20(6-8-28(23)38-31(26)36)24-17-29(32(45-2)37-19-24)39-46(43,44)30-9-7-25(34)18-27(30)35/h3-9,14-19,39H,10-13H2,1-2H3,(H2,36,38).

What are the key properties of N-[5-[2-amino-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

N-[5-[2-amino-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 644.70 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-amino-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 66806965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).