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

C28H23N3O2S — CID 164625701

IUPACN-[2-(2-methylphenyl)-4-pyridinyl]-7-(4-methylsulfonylphenyl)quinolin-4-amine
SMILESCc1ccccc1-c1cc(Nc2ccnc3cc(-c4ccc(S(C)(=O)=O)cc4)ccc23)ccn1
InChIInChI=1S/C28H23N3O2S/c1-19-5-3-4-6-24(19)28-18-22(13-15-29-28)31-26-14-16-30-27-17-21(9-12-25(26)27)20-7-10-23(11-8-20)34(2,32)33/h3-18H,1-2H3,(H,29,30,31)
InChIKeyJKAPZPMQKNTGJW-UHFFFAOYSA-N
MW465.58 g/mol
LogP6.42
Rot. Bonds5

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

N-[2-(2-methylphenyl)-4-pyridinyl]-7-(4-methylsulfonylphenyl)quinolin-4-amine (PubChem CID 164625701) has the molecular formula C28H23N3O2S and a molecular weight of 465.58 g/mol. Its IUPAC name is N-[2-(2-methylphenyl)-4-pyridinyl]-7-(4-methylsulfonylphenyl)quinolin-4-amine.

Molecular Properties

Compound NameN-[2-(2-methylphenyl)-4-pyridinyl]-7-(4-methylsulfonylphenyl)quinolin-4-amine
PubChem CID164625701
Molecular FormulaC28H23N3O2S
Molecular Weight465.58 g/mol
Exact Mass465.15
IUPAC NameN-[2-(2-methylphenyl)-4-pyridinyl]-7-(4-methylsulfonylphenyl)quinolin-4-amine
SMILESCc1ccccc1-c1cc(Nc2ccnc3cc(-c4ccc(S(C)(=O)=O)cc4)ccc23)ccn1
InChIInChI=1S/C28H23N3O2S/c1-19-5-3-4-6-24(19)28-18-22(13-15-29-28)31-26-14-16-30-27-17-21(9-12-25(26)27)20-7-10-23(11-8-20)34(2,32)33/h3-18H,1-2H3,(H,29,30,31)
InChIKeyJKAPZPMQKNTGJW-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-(2-methylphenyl)-4-pyridinyl]-7-(4-methylsulfonylphenyl)quinolin-4-amine?
The IUPAC name of N-[2-(2-methylphenyl)-4-pyridinyl]-7-(4-methylsulfonylphenyl)quinolin-4-amine (CID 164625701) is N-[2-(2-methylphenyl)-4-pyridinyl]-7-(4-methylsulfonylphenyl)quinolin-4-amine.
What is the SMILES notation for N-[2-(2-methylphenyl)-4-pyridinyl]-7-(4-methylsulfonylphenyl)quinolin-4-amine?
The canonical SMILES for N-[2-(2-methylphenyl)-4-pyridinyl]-7-(4-methylsulfonylphenyl)quinolin-4-amine is Cc1ccccc1-c1cc(Nc2ccnc3cc(-c4ccc(S(C)(=O)=O)cc4)ccc23)ccn1.
What is the InChIKey of N-[2-(2-methylphenyl)-4-pyridinyl]-7-(4-methylsulfonylphenyl)quinolin-4-amine?
The InChIKey is JKAPZPMQKNTGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O2S/c1-19-5-3-4-6-24(19)28-18-22(13-15-29-28)31-26-14-16-30-27-17-21(9-12-25(26)27)20-7-10-23(11-8-20)34(2,32)33/h3-18H,1-2H3,(H,29,30,31).
What are the key properties of N-[2-(2-methylphenyl)-4-pyridinyl]-7-(4-methylsulfonylphenyl)quinolin-4-amine?
N-[2-(2-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-(2-methylphenyl)-4-pyridinyl]-7-(4-methylsulfonylphenyl)quinolin-4-amine is sourced from PubChem (CID 164625701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).