N-[2-(3-methylphenyl)-4-pyridinyl]-7-(4-methylsulfonylphenyl)quinolin-4-amine

C28H23N3O2S — CID 162640856

IUPACN-[2-(3-methylphenyl)-4-pyridinyl]-7-(4-methylsulfonylphenyl)quinolin-4-amine
SMILESCc1cccc(-c2cc(Nc3ccnc4cc(-c5ccc(S(C)(=O)=O)cc5)ccc34)ccn2)c1
InChIInChI=1S/C28H23N3O2S/c1-19-4-3-5-22(16-19)27-18-23(12-14-29-27)31-26-13-15-30-28-17-21(8-11-25(26)28)20-6-9-24(10-7-20)34(2,32)33/h3-18H,1-2H3,(H,29,30,31)
InChIKeyVYDDFPZEAIUBBH-UHFFFAOYSA-N
MW465.58 g/mol
LogP6.42
Rot. Bonds5

About N-[2-(3-methylphenyl)-4-pyridinyl]-7-(4-methylsulfonylphenyl)quinolin-4-amine

N-[2-(3-methylphenyl)-4-pyridinyl]-7-(4-methylsulfonylphenyl)quinolin-4-amine (PubChem CID 162640856) has the molecular formula C28H23N3O2S and a molecular weight of 465.58 g/mol. Its IUPAC name is N-[2-(3-methylphenyl)-4-pyridinyl]-7-(4-methylsulfonylphenyl)quinolin-4-amine.

Molecular Properties

Compound NameN-[2-(3-methylphenyl)-4-pyridinyl]-7-(4-methylsulfonylphenyl)quinolin-4-amine
PubChem CID162640856
Molecular FormulaC28H23N3O2S
Molecular Weight465.58 g/mol
Exact Mass465.15
IUPAC NameN-[2-(3-methylphenyl)-4-pyridinyl]-7-(4-methylsulfonylphenyl)quinolin-4-amine
SMILESCc1cccc(-c2cc(Nc3ccnc4cc(-c5ccc(S(C)(=O)=O)cc5)ccc34)ccn2)c1
InChIInChI=1S/C28H23N3O2S/c1-19-4-3-5-22(16-19)27-18-23(12-14-29-27)31-26-13-15-30-28-17-21(8-11-25(26)28)20-6-9-24(10-7-20)34(2,32)33/h3-18H,1-2H3,(H,29,30,31)
InChIKeyVYDDFPZEAIUBBH-UHFFFAOYSA-N
XLogP6.42
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.58
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylphenyl)-4-pyridinyl]-7-(4-methylsulfonylphenyl)quinolin-4-amine?
The IUPAC name of N-[2-(3-methylphenyl)-4-pyridinyl]-7-(4-methylsulfonylphenyl)quinolin-4-amine (CID 162640856) is N-[2-(3-methylphenyl)-4-pyridinyl]-7-(4-methylsulfonylphenyl)quinolin-4-amine.
What is the SMILES notation for N-[2-(3-methylphenyl)-4-pyridinyl]-7-(4-methylsulfonylphenyl)quinolin-4-amine?
The canonical SMILES for N-[2-(3-methylphenyl)-4-pyridinyl]-7-(4-methylsulfonylphenyl)quinolin-4-amine is Cc1cccc(-c2cc(Nc3ccnc4cc(-c5ccc(S(C)(=O)=O)cc5)ccc34)ccn2)c1.
What is the InChIKey of N-[2-(3-methylphenyl)-4-pyridinyl]-7-(4-methylsulfonylphenyl)quinolin-4-amine?
The InChIKey is VYDDFPZEAIUBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O2S/c1-19-4-3-5-22(16-19)27-18-23(12-14-29-27)31-26-13-15-30-28-17-21(8-11-25(26)28)20-6-9-24(10-7-20)34(2,32)33/h3-18H,1-2H3,(H,29,30,31).
What are the key properties of N-[2-(3-methylphenyl)-4-pyridinyl]-7-(4-methylsulfonylphenyl)quinolin-4-amine?
N-[2-(3-methylphenyl)-4-pyridinyl]-7-(4-methylsulfonylphenyl)quinolin-4-amine has a molecular weight of 465.58 g/mol, XLogP of 6.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylphenyl)-4-pyridinyl]-7-(4-methylsulfonylphenyl)quinolin-4-amine is sourced from PubChem (CID 162640856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).