N-[2-[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]ethyl]methanesulfonamide

About N-[2-[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]ethyl]methanesulfonamide

N-[2-[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]ethyl]methanesulfonamide (PubChem CID 90708114) has the molecular formula C25H32BrN3O5S and a molecular weight of 566.52 g/mol. Its IUPAC name is N-[2-[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]ethyl]methanesulfonamide.

Molecular Properties

Compound Name	N-[2-[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]ethyl]methanesulfonamide
PubChem CID	90708114
Molecular Formula	C25H32BrN3O5S
Molecular Weight	566.52 g/mol
Exact Mass	565.12
IUPAC Name	N-[2-[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]ethyl]methanesulfonamide
SMILES	CCCC1CC(=O)C2=C(C1)N=C(C)C(C#N)C2c1cc(Br)c(OCCNS(C)(=O)=O)c(OCC)c1
InChI	InChI=1S/C25H32BrN3O5S/c1-5-7-16-10-20-24(21(30)11-16)23(18(14-27)15(3)29-20)17-12-19(26)25(22(13-17)33-6-2)34-9-8-28-35(4,31)32/h12-13,16,18,23,28H,5-11H2,1-4H3
InChIKey	BHLIQXJZSHPASN-UHFFFAOYSA-N
XLogP	4.51
TPSA	117.85 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	10
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.52
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]ethyl]methanesulfonamide?

The IUPAC name of N-[2-[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]ethyl]methanesulfonamide (CID 90708114) is N-[2-[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]ethyl]methanesulfonamide.

What is the SMILES notation for N-[2-[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]ethyl]methanesulfonamide?

The canonical SMILES for N-[2-[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]ethyl]methanesulfonamide is CCCC1CC(=O)C2=C(C1)N=C(C)C(C#N)C2c1cc(Br)c(OCCNS(C)(=O)=O)c(OCC)c1.

What is the InChIKey of N-[2-[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]ethyl]methanesulfonamide?

The InChIKey is BHLIQXJZSHPASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32BrN3O5S/c1-5-7-16-10-20-24(21(30)11-16)23(18(14-27)15(3)29-20)17-12-19(26)25(22(13-17)33-6-2)34-9-8-28-35(4,31)32/h12-13,16,18,23,28H,5-11H2,1-4H3.

What are the key properties of N-[2-[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]ethyl]methanesulfonamide?

N-[2-[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]ethyl]methanesulfonamide has a molecular weight of 566.52 g/mol, XLogP of 4.51, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]ethyl]methanesulfonamide is sourced from PubChem (CID 90708114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).