2,2-diethyl-4-[3-[(7-fluoroquinolin-2-yl)methylsulfonyl]anilino]-4-oxobutanoic acid

C24H25FN2O5S — CID 22416867

IUPAC2,2-diethyl-4-[3-[(7-fluoroquinolin-2-yl)methylsulfonyl]anilino]-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)Nc1cccc(S(=O)(=O)Cc2ccc3ccc(F)cc3n2)c1)C(=O)O
InChIInChI=1S/C24H25FN2O5S/c1-3-24(4-2,23(29)30)14-22(28)27-18-6-5-7-20(13-18)33(31,32)15-19-11-9-16-8-10-17(25)12-21(16)26-19/h5-13H,3-4,14-15H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyYYDMZMSZRPYOBZ-UHFFFAOYSA-N
MW472.54 g/mol
LogP4.57
Rot. Bonds9

About 2,2-diethyl-4-[3-[(7-fluoroquinolin-2-yl)methylsulfonyl]anilino]-4-oxobutanoic acid

2,2-diethyl-4-[3-[(7-fluoroquinolin-2-yl)methylsulfonyl]anilino]-4-oxobutanoic acid (PubChem CID 22416867) has the molecular formula C24H25FN2O5S and a molecular weight of 472.54 g/mol. Its IUPAC name is 2,2-diethyl-4-[3-[(7-fluoroquinolin-2-yl)methylsulfonyl]anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2-diethyl-4-[3-[(7-fluoroquinolin-2-yl)methylsulfonyl]anilino]-4-oxobutanoic acid
PubChem CID22416867
Molecular FormulaC24H25FN2O5S
Molecular Weight472.54 g/mol
Exact Mass472.15
IUPAC Name2,2-diethyl-4-[3-[(7-fluoroquinolin-2-yl)methylsulfonyl]anilino]-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)Nc1cccc(S(=O)(=O)Cc2ccc3ccc(F)cc3n2)c1)C(=O)O
InChIInChI=1S/C24H25FN2O5S/c1-3-24(4-2,23(29)30)14-22(28)27-18-6-5-7-20(13-18)33(31,32)15-19-11-9-16-8-10-17(25)12-21(16)26-19/h5-13H,3-4,14-15H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyYYDMZMSZRPYOBZ-UHFFFAOYSA-N
XLogP4.57
TPSA113.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-[3-[(7-fluoroquinolin-2-yl)methylsulfonyl]anilino]-4-oxobutanoic acid?
The IUPAC name of 2,2-diethyl-4-[3-[(7-fluoroquinolin-2-yl)methylsulfonyl]anilino]-4-oxobutanoic acid (CID 22416867) is 2,2-diethyl-4-[3-[(7-fluoroquinolin-2-yl)methylsulfonyl]anilino]-4-oxobutanoic acid.
What is the SMILES notation for 2,2-diethyl-4-[3-[(7-fluoroquinolin-2-yl)methylsulfonyl]anilino]-4-oxobutanoic acid?
The canonical SMILES for 2,2-diethyl-4-[3-[(7-fluoroquinolin-2-yl)methylsulfonyl]anilino]-4-oxobutanoic acid is CCC(CC)(CC(=O)Nc1cccc(S(=O)(=O)Cc2ccc3ccc(F)cc3n2)c1)C(=O)O.
What is the InChIKey of 2,2-diethyl-4-[3-[(7-fluoroquinolin-2-yl)methylsulfonyl]anilino]-4-oxobutanoic acid?
The InChIKey is YYDMZMSZRPYOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O5S/c1-3-24(4-2,23(29)30)14-22(28)27-18-6-5-7-20(13-18)33(31,32)15-19-11-9-16-8-10-17(25)12-21(16)26-19/h5-13H,3-4,14-15H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 2,2-diethyl-4-[3-[(7-fluoroquinolin-2-yl)methylsulfonyl]anilino]-4-oxobutanoic acid?
2,2-diethyl-4-[3-[(7-fluoroquinolin-2-yl)methylsulfonyl]anilino]-4-oxobutanoic acid has a molecular weight of 472.54 g/mol, XLogP of 4.57, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-[3-[(7-fluoroquinolin-2-yl)methylsulfonyl]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 22416867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).