3,5-dichloro-N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-methoxybenzenesulfonamide

About 3,5-dichloro-N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-methoxybenzenesulfonamide

3,5-dichloro-N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-methoxybenzenesulfonamide (PubChem CID 52913982) has the molecular formula C32H34Cl2FN3O6S and a molecular weight of 678.61 g/mol. Its IUPAC name is 3,5-dichloro-N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name	3,5-dichloro-N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-methoxybenzenesulfonamide
PubChem CID	52913982
Molecular Formula	C32H34Cl2FN3O6S
Molecular Weight	678.61 g/mol
Exact Mass	677.15
IUPAC Name	3,5-dichloro-N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-methoxybenzenesulfonamide
SMILES	COc1cc2c(Oc3ccc(NS(=O)(=O)c4cc(Cl)cc(Cl)c4OC)cc3F)ccnc2cc1OCCCN1CCCC(C)C1
InChI	InChI=1S/C32H34Cl2FN3O6S/c1-20-6-4-11-38(19-20)12-5-13-43-30-18-26-23(17-29(30)41-2)27(9-10-36-26)44-28-8-7-22(16-25(28)35)37-45(39,40)31-15-21(33)14-24(34)32(31)42-3/h7-10,14-18,20,37H,4-6,11-13,19H2,1-3H3
InChIKey	ZAYLPTYBWCWHCN-UHFFFAOYSA-N
XLogP	7.79
TPSA	99.22 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	12
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.61
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-methoxybenzenesulfonamide?

The IUPAC name of 3,5-dichloro-N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-methoxybenzenesulfonamide (CID 52913982) is 3,5-dichloro-N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-methoxybenzenesulfonamide.

What is the SMILES notation for 3,5-dichloro-N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-methoxybenzenesulfonamide?

The canonical SMILES for 3,5-dichloro-N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-methoxybenzenesulfonamide is COc1cc2c(Oc3ccc(NS(=O)(=O)c4cc(Cl)cc(Cl)c4OC)cc3F)ccnc2cc1OCCCN1CCCC(C)C1.

What is the InChIKey of 3,5-dichloro-N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-methoxybenzenesulfonamide?

The InChIKey is ZAYLPTYBWCWHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34Cl2FN3O6S/c1-20-6-4-11-38(19-20)12-5-13-43-30-18-26-23(17-29(30)41-2)27(9-10-36-26)44-28-8-7-22(16-25(28)35)37-45(39,40)31-15-21(33)14-24(34)32(31)42-3/h7-10,14-18,20,37H,4-6,11-13,19H2,1-3H3.

What are the key properties of 3,5-dichloro-N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-methoxybenzenesulfonamide?

3,5-dichloro-N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-methoxybenzenesulfonamide has a molecular weight of 678.61 g/mol, XLogP of 7.79, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dichloro-N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 52913982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).