N-[5-[2-amino-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

C30H25F2N5O4S — CID 66807129

About N-[5-[2-amino-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

N-[5-[2-amino-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 66807129) has the molecular formula C30H25F2N5O4S and a molecular weight of 589.62 g/mol. Its IUPAC name is N-[5-[2-amino-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[5-[2-amino-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
• PubChem CID: 66807129
• Molecular Formula: C30H25F2N5O4S
• Molecular Weight: 589.62 g/mol
• Exact Mass: 589.16
• IUPAC Name: N-[5-[2-amino-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
• SMILES: COc1ncc(-c2ccc3nc(N)c(-c4ccc5c(c4)OCCN5C)cc3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
• InChI: InChI=1S/C30H25F2N5O4S/c1-37-9-10-41-27-14-18(4-7-26(27)37)22-12-19-11-17(3-6-24(19)35-29(22)33)20-13-25(30(40-2)34-16-20)36-42(38,39)28-8-5-21(31)15-23(28)32/h3-8,11-16,36H,9-10H2,1-2H3,(H2,33,35)
• InChIKey: OGBHEEGOHCQUHP-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 119.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.62
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-amino-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

The IUPAC name of N-[5-[2-amino-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 66807129) is N-[5-[2-amino-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

What is the SMILES notation for N-[5-[2-amino-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

The canonical SMILES for N-[5-[2-amino-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is COc1ncc(-c2ccc3nc(N)c(-c4ccc5c(c4)OCCN5C)cc3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.

What is the InChIKey of N-[5-[2-amino-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

The InChIKey is OGBHEEGOHCQUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F2N5O4S/c1-37-9-10-41-27-14-18(4-7-26(27)37)22-12-19-11-17(3-6-24(19)35-29(22)33)20-13-25(30(40-2)34-16-20)36-42(38,39)28-8-5-21(31)15-23(28)32/h3-8,11-16,36H,9-10H2,1-2H3,(H2,33,35).

What are the key properties of N-[5-[2-amino-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

N-[5-[2-amino-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 589.62 g/mol, XLogP of 5.46, 6 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-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 66807129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).