2-[N-[[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]methyl]-4-methylsulfonylanilino]acetic acid

C29H27N3O4S — CID 10152494

IUPAC2-[N-[[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]methyl]-4-methylsulfonylanilino]acetic acid
SMILESCC(C)(C#N)c1cc(-c2cccc(CN(CC(=O)O)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1
InChIInChI=1S/C29H27N3O4S/c1-29(2,19-30)23-15-22-8-5-13-31-28(22)26(16-23)21-7-4-6-20(14-21)17-32(18-27(33)34)24-9-11-25(12-10-24)37(3,35)36/h4-16H,17-18H2,1-3H3,(H,33,34)
InChIKeyOQQHXEZDOOERML-UHFFFAOYSA-N
MW513.62 g/mol
LogP5.20
Rot. Bonds8

About 2-[N-[[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]methyl]-4-methylsulfonylanilino]acetic acid

2-[N-[[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]methyl]-4-methylsulfonylanilino]acetic acid (PubChem CID 10152494) has the molecular formula C29H27N3O4S and a molecular weight of 513.62 g/mol. Its IUPAC name is 2-[N-[[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]methyl]-4-methylsulfonylanilino]acetic acid.

Molecular Properties

Compound Name2-[N-[[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]methyl]-4-methylsulfonylanilino]acetic acid
PubChem CID10152494
Molecular FormulaC29H27N3O4S
Molecular Weight513.62 g/mol
Exact Mass513.17
IUPAC Name2-[N-[[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]methyl]-4-methylsulfonylanilino]acetic acid
SMILESCC(C)(C#N)c1cc(-c2cccc(CN(CC(=O)O)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1
InChIInChI=1S/C29H27N3O4S/c1-29(2,19-30)23-15-22-8-5-13-31-28(22)26(16-23)21-7-4-6-20(14-21)17-32(18-27(33)34)24-9-11-25(12-10-24)37(3,35)36/h4-16H,17-18H2,1-3H3,(H,33,34)
InChIKeyOQQHXEZDOOERML-UHFFFAOYSA-N
XLogP5.20
TPSA111.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.62
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[N-[[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]methyl]-4-methylsulfonylanilino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[N-[[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]methyl]-4-methylsulfonylanilino]acetic acid?
The IUPAC name of 2-[N-[[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]methyl]-4-methylsulfonylanilino]acetic acid (CID 10152494) is 2-[N-[[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]methyl]-4-methylsulfonylanilino]acetic acid.
What is the SMILES notation for 2-[N-[[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]methyl]-4-methylsulfonylanilino]acetic acid?
The canonical SMILES for 2-[N-[[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]methyl]-4-methylsulfonylanilino]acetic acid is CC(C)(C#N)c1cc(-c2cccc(CN(CC(=O)O)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1.
What is the InChIKey of 2-[N-[[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]methyl]-4-methylsulfonylanilino]acetic acid?
The InChIKey is OQQHXEZDOOERML-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O4S/c1-29(2,19-30)23-15-22-8-5-13-31-28(22)26(16-23)21-7-4-6-20(14-21)17-32(18-27(33)34)24-9-11-25(12-10-24)37(3,35)36/h4-16H,17-18H2,1-3H3,(H,33,34).
What are the key properties of 2-[N-[[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]methyl]-4-methylsulfonylanilino]acetic acid?
2-[N-[[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]methyl]-4-methylsulfonylanilino]acetic acid has a molecular weight of 513.62 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]methyl]-4-methylsulfonylanilino]acetic acid is sourced from PubChem (CID 10152494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).