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

C33H29F2N5O6S — CID 66807005

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

N-[5-[2-amino-3-[3-methoxy-4-(morpholine-4-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 66807005) has the molecular formula C33H29F2N5O6S and a molecular weight of 661.69 g/mol. Its IUPAC name is N-[5-[2-amino-3-[3-methoxy-4-(morpholine-4-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[5-[2-amino-3-[3-methoxy-4-(morpholine-4-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
• PubChem CID: 66807005
• Molecular Formula: C33H29F2N5O6S
• Molecular Weight: 661.69 g/mol
• Exact Mass: 661.18
• IUPAC Name: N-[5-[2-amino-3-[3-methoxy-4-(morpholine-4-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
• SMILES: COc1cc(-c2cc3cc(-c4cnc(OC)c(NS(=O)(=O)c5ccc(F)cc5F)c4)ccc3nc2N)ccc1C(=O)N1CCOCC1
• InChI: InChI=1S/C33H29F2N5O6S/c1-44-29-16-20(3-6-24(29)33(41)40-9-11-46-12-10-40)25-14-21-13-19(4-7-27(21)38-31(25)36)22-15-28(32(45-2)37-18-22)39-47(42,43)30-8-5-23(34)17-26(30)35/h3-8,13-18,39H,9-12H2,1-2H3,(H2,36,38)
• InChIKey: FAOHCIGUPNVTMC-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 145.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.69
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[5-[2-amino-3-[3-methoxy-4-(morpholine-4-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 66807005) is N-[5-[2-amino-3-[3-methoxy-4-(morpholine-4-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

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

The canonical SMILES for N-[5-[2-amino-3-[3-methoxy-4-(morpholine-4-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is COc1cc(-c2cc3cc(-c4cnc(OC)c(NS(=O)(=O)c5ccc(F)cc5F)c4)ccc3nc2N)ccc1C(=O)N1CCOCC1.

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

The InChIKey is FAOHCIGUPNVTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F2N5O6S/c1-44-29-16-20(3-6-24(29)33(41)40-9-11-46-12-10-40)25-14-21-13-19(4-7-27(21)38-31(25)36)22-15-28(32(45-2)37-18-22)39-47(42,43)30-8-5-23(34)17-26(30)35/h3-8,13-18,39H,9-12H2,1-2H3,(H2,36,38).

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

N-[5-[2-amino-3-[3-methoxy-4-(morpholine-4-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 661.69 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-amino-3-[3-methoxy-4-(morpholine-4-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 66807005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).