N-[3-[6-(pyridin-4-ylmethyl)quinolin-8-yl]phenyl]benzenesulfonamide

C27H21N3O2S — CID 10195164

IUPACN-[3-[6-(pyridin-4-ylmethyl)quinolin-8-yl]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(-c2cc(Cc3ccncc3)cc3cccnc23)c1)c1ccccc1
InChIInChI=1S/C27H21N3O2S/c31-33(32,25-9-2-1-3-10-25)30-24-8-4-6-22(19-24)26-18-21(16-20-11-14-28-15-12-20)17-23-7-5-13-29-27(23)26/h1-15,17-19,30H,16H2
InChIKeyLZXLYACBALMEJP-UHFFFAOYSA-N
MW451.55 g/mol
LogP5.69
Rot. Bonds6

About N-[3-[6-(pyridin-4-ylmethyl)quinolin-8-yl]phenyl]benzenesulfonamide

N-[3-[6-(pyridin-4-ylmethyl)quinolin-8-yl]phenyl]benzenesulfonamide (PubChem CID 10195164) has the molecular formula C27H21N3O2S and a molecular weight of 451.55 g/mol. Its IUPAC name is N-[3-[6-(pyridin-4-ylmethyl)quinolin-8-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[6-(pyridin-4-ylmethyl)quinolin-8-yl]phenyl]benzenesulfonamide
PubChem CID10195164
Molecular FormulaC27H21N3O2S
Molecular Weight451.55 g/mol
Exact Mass451.14
IUPAC NameN-[3-[6-(pyridin-4-ylmethyl)quinolin-8-yl]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(-c2cc(Cc3ccncc3)cc3cccnc23)c1)c1ccccc1
InChIInChI=1S/C27H21N3O2S/c31-33(32,25-9-2-1-3-10-25)30-24-8-4-6-22(19-24)26-18-21(16-20-11-14-28-15-12-20)17-23-7-5-13-29-27(23)26/h1-15,17-19,30H,16H2
InChIKeyLZXLYACBALMEJP-UHFFFAOYSA-N
XLogP5.69
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.55
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(pyridin-4-ylmethyl)quinolin-8-yl]phenyl]benzenesulfonamide?
The IUPAC name of N-[3-[6-(pyridin-4-ylmethyl)quinolin-8-yl]phenyl]benzenesulfonamide (CID 10195164) is N-[3-[6-(pyridin-4-ylmethyl)quinolin-8-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[3-[6-(pyridin-4-ylmethyl)quinolin-8-yl]phenyl]benzenesulfonamide?
The canonical SMILES for N-[3-[6-(pyridin-4-ylmethyl)quinolin-8-yl]phenyl]benzenesulfonamide is O=S(=O)(Nc1cccc(-c2cc(Cc3ccncc3)cc3cccnc23)c1)c1ccccc1.
What is the InChIKey of N-[3-[6-(pyridin-4-ylmethyl)quinolin-8-yl]phenyl]benzenesulfonamide?
The InChIKey is LZXLYACBALMEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O2S/c31-33(32,25-9-2-1-3-10-25)30-24-8-4-6-22(19-24)26-18-21(16-20-11-14-28-15-12-20)17-23-7-5-13-29-27(23)26/h1-15,17-19,30H,16H2.
What are the key properties of N-[3-[6-(pyridin-4-ylmethyl)quinolin-8-yl]phenyl]benzenesulfonamide?
N-[3-[6-(pyridin-4-ylmethyl)quinolin-8-yl]phenyl]benzenesulfonamide has a molecular weight of 451.55 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(pyridin-4-ylmethyl)quinolin-8-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 10195164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).