N-(2-chloro-4-fluorophenyl)-7-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinolin-4-amine

C23H21ClFN3O3S — CID 44532499

IUPACN-(2-chloro-4-fluorophenyl)-7-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinolin-4-amine
SMILESCS(=O)(=O)CCNCc1ccc(-c2ccc3c(Nc4ccc(F)cc4Cl)ccnc3c2)o1
InChIInChI=1S/C23H21ClFN3O3S/c1-32(29,30)11-10-26-14-17-4-7-23(31-17)15-2-5-18-20(8-9-27-22(18)12-15)28-21-6-3-16(25)13-19(21)24/h2-9,12-13,26H,10-11,14H2,1H3,(H,27,28)
InChIKeyZVBRITBAWGTGFF-UHFFFAOYSA-N
MW473.96 g/mol
LogP5.17
Rot. Bonds8

About N-(2-chloro-4-fluorophenyl)-7-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinolin-4-amine

N-(2-chloro-4-fluorophenyl)-7-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinolin-4-amine (PubChem CID 44532499) has the molecular formula C23H21ClFN3O3S and a molecular weight of 473.96 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-7-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinolin-4-amine.

Molecular Properties

Compound NameN-(2-chloro-4-fluorophenyl)-7-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinolin-4-amine
PubChem CID44532499
Molecular FormulaC23H21ClFN3O3S
Molecular Weight473.96 g/mol
Exact Mass473.10
IUPAC NameN-(2-chloro-4-fluorophenyl)-7-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinolin-4-amine
SMILESCS(=O)(=O)CCNCc1ccc(-c2ccc3c(Nc4ccc(F)cc4Cl)ccnc3c2)o1
InChIInChI=1S/C23H21ClFN3O3S/c1-32(29,30)11-10-26-14-17-4-7-23(31-17)15-2-5-18-20(8-9-27-22(18)12-15)28-21-6-3-16(25)13-19(21)24/h2-9,12-13,26H,10-11,14H2,1H3,(H,27,28)
InChIKeyZVBRITBAWGTGFF-UHFFFAOYSA-N
XLogP5.17
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.96
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-fluorophenyl)-7-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinolin-4-amine?
The IUPAC name of N-(2-chloro-4-fluorophenyl)-7-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinolin-4-amine (CID 44532499) is N-(2-chloro-4-fluorophenyl)-7-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinolin-4-amine.
What is the SMILES notation for N-(2-chloro-4-fluorophenyl)-7-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinolin-4-amine?
The canonical SMILES for N-(2-chloro-4-fluorophenyl)-7-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinolin-4-amine is CS(=O)(=O)CCNCc1ccc(-c2ccc3c(Nc4ccc(F)cc4Cl)ccnc3c2)o1.
What is the InChIKey of N-(2-chloro-4-fluorophenyl)-7-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinolin-4-amine?
The InChIKey is ZVBRITBAWGTGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN3O3S/c1-32(29,30)11-10-26-14-17-4-7-23(31-17)15-2-5-18-20(8-9-27-22(18)12-15)28-21-6-3-16(25)13-19(21)24/h2-9,12-13,26H,10-11,14H2,1H3,(H,27,28).
What are the key properties of N-(2-chloro-4-fluorophenyl)-7-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinolin-4-amine?
N-(2-chloro-4-fluorophenyl)-7-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinolin-4-amine has a molecular weight of 473.96 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-fluorophenyl)-7-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinolin-4-amine is sourced from PubChem (CID 44532499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).