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

C28H20F2N4O5S — CID 57330792

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

N-[5-[2-amino-3-(1,3-benzodioxol-5-yl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 57330792) has the molecular formula C28H20F2N4O5S and a molecular weight of 562.55 g/mol. Its IUPAC name is N-[5-[2-amino-3-(1,3-benzodioxol-5-yl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[5-[2-amino-3-(1,3-benzodioxol-5-yl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
• PubChem CID: 57330792
• Molecular Formula: C28H20F2N4O5S
• Molecular Weight: 562.55 g/mol
• Exact Mass: 562.11
• IUPAC Name: N-[5-[2-amino-3-(1,3-benzodioxol-5-yl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
• SMILES: COc1ncc(-c2ccc3nc(N)c(-c4ccc5c(c4)OCO5)cc3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
• InChI: InChI=1S/C28H20F2N4O5S/c1-37-28-23(34-40(35,36)26-7-4-19(29)12-21(26)30)10-18(13-32-28)15-2-5-22-17(8-15)9-20(27(31)33-22)16-3-6-24-25(11-16)39-14-38-24/h2-13,34H,14H2,1H3,(H2,31,33)
• InChIKey: SYMUEVWKBMYJLW-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 125.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.55
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[5-[2-amino-3-(1,3-benzodioxol-5-yl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 57330792) is N-[5-[2-amino-3-(1,3-benzodioxol-5-yl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

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

The canonical SMILES for N-[5-[2-amino-3-(1,3-benzodioxol-5-yl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is COc1ncc(-c2ccc3nc(N)c(-c4ccc5c(c4)OCO5)cc3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.

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

The InChIKey is SYMUEVWKBMYJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F2N4O5S/c1-37-28-23(34-40(35,36)26-7-4-19(29)12-21(26)30)10-18(13-32-28)15-2-5-22-17(8-15)9-20(27(31)33-22)16-3-6-24-25(11-16)39-14-38-24/h2-13,34H,14H2,1H3,(H2,31,33).

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

N-[5-[2-amino-3-(1,3-benzodioxol-5-yl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 562.55 g/mol, XLogP of 5.36, 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-(1,3-benzodioxol-5-yl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 57330792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).