5-[1-(benzenesulfinyl)ethoxy]-N-[(2-methoxyphenyl)methyl]-N-phenylquinolin-2-amine

C31H28N2O3S — CID 68891539

IUPAC5-[1-(benzenesulfinyl)ethoxy]-N-[(2-methoxyphenyl)methyl]-N-phenylquinolin-2-amine
SMILESCOc1ccccc1CN(c1ccccc1)c1ccc2c(OC(C)S(=O)c3ccccc3)cccc2n1
InChIInChI=1S/C31H28N2O3S/c1-23(37(34)26-15-7-4-8-16-26)36-30-19-11-17-28-27(30)20-21-31(32-28)33(25-13-5-3-6-14-25)22-24-12-9-10-18-29(24)35-2/h3-21,23H,22H2,1-2H3
InChIKeyUKIFPYRHDMJEJL-UHFFFAOYSA-N
MW508.64 g/mol
LogP7.11
Rot. Bonds9

About 5-[1-(benzenesulfinyl)ethoxy]-N-[(2-methoxyphenyl)methyl]-N-phenylquinolin-2-amine

5-[1-(benzenesulfinyl)ethoxy]-N-[(2-methoxyphenyl)methyl]-N-phenylquinolin-2-amine (PubChem CID 68891539) has the molecular formula C31H28N2O3S and a molecular weight of 508.64 g/mol. Its IUPAC name is 5-[1-(benzenesulfinyl)ethoxy]-N-[(2-methoxyphenyl)methyl]-N-phenylquinolin-2-amine.

Molecular Properties

Compound Name5-[1-(benzenesulfinyl)ethoxy]-N-[(2-methoxyphenyl)methyl]-N-phenylquinolin-2-amine
PubChem CID68891539
Molecular FormulaC31H28N2O3S
Molecular Weight508.64 g/mol
Exact Mass508.18
IUPAC Name5-[1-(benzenesulfinyl)ethoxy]-N-[(2-methoxyphenyl)methyl]-N-phenylquinolin-2-amine
SMILESCOc1ccccc1CN(c1ccccc1)c1ccc2c(OC(C)S(=O)c3ccccc3)cccc2n1
InChIInChI=1S/C31H28N2O3S/c1-23(37(34)26-15-7-4-8-16-26)36-30-19-11-17-28-27(30)20-21-31(32-28)33(25-13-5-3-6-14-25)22-24-12-9-10-18-29(24)35-2/h3-21,23H,22H2,1-2H3
InChIKeyUKIFPYRHDMJEJL-UHFFFAOYSA-N
XLogP7.11
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.64
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,4-dimethylquinolin-3-yl)-N-[(2-methoxyphenyl)methyl]-N-methylacetamide
CID 17471505
N-[(4-methoxy-3-pyridinyl)methyl]-N-phenyl-2-(sulfonylamino)aniline
CID 172734024
2-[[(2-methoxyphenyl)methyl-methylamino]methyl]-3H-quinazolin-4-one
CID 135756594
2-[(2-methoxyphenyl)methyl-methylamino]-N,N-dimethylpropanamide
CID 78815655
2-[3-(dimethylamino)phenyl]-3-(2-methoxyphenyl)propanoic acid
CID 82140838
N-[(2R)-1-(2-methoxyphenyl)propan-2-yl]-N,6-dimethylpyridine-2-carboxamide
CID 96567463
N-[1-(2-methoxyphenyl)propan-2-yl]-N,6-dimethylpyridine-2-carboxamide
CID 71994211
1-[(2-methoxyphenyl)methyl-methylamino]ethanol
CID 67668408
N-[2-(2-methoxyphenyl)ethyl]-4,6-dimethyl-N-phenylpyrimidin-2-amine
CID 141094864
2-N-[1-(2-methoxyphenyl)propan-2-yl]-2-N-methylpyrazine-2,5-diamine
CID 80653405
3-[(2-methoxyphenyl)methyl-propan-2-ylamino]propanoic acid
CID 60833930
N-(3-hydroxypropyl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 167927105

Frequently Asked Questions

What is the IUPAC name of 5-[1-(benzenesulfinyl)ethoxy]-N-[(2-methoxyphenyl)methyl]-N-phenylquinolin-2-amine?
The IUPAC name of 5-[1-(benzenesulfinyl)ethoxy]-N-[(2-methoxyphenyl)methyl]-N-phenylquinolin-2-amine (CID 68891539) is 5-[1-(benzenesulfinyl)ethoxy]-N-[(2-methoxyphenyl)methyl]-N-phenylquinolin-2-amine.
What is the SMILES notation for 5-[1-(benzenesulfinyl)ethoxy]-N-[(2-methoxyphenyl)methyl]-N-phenylquinolin-2-amine?
The canonical SMILES for 5-[1-(benzenesulfinyl)ethoxy]-N-[(2-methoxyphenyl)methyl]-N-phenylquinolin-2-amine is COc1ccccc1CN(c1ccccc1)c1ccc2c(OC(C)S(=O)c3ccccc3)cccc2n1.
What is the InChIKey of 5-[1-(benzenesulfinyl)ethoxy]-N-[(2-methoxyphenyl)methyl]-N-phenylquinolin-2-amine?
The InChIKey is UKIFPYRHDMJEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O3S/c1-23(37(34)26-15-7-4-8-16-26)36-30-19-11-17-28-27(30)20-21-31(32-28)33(25-13-5-3-6-14-25)22-24-12-9-10-18-29(24)35-2/h3-21,23H,22H2,1-2H3.
What are the key properties of 5-[1-(benzenesulfinyl)ethoxy]-N-[(2-methoxyphenyl)methyl]-N-phenylquinolin-2-amine?
5-[1-(benzenesulfinyl)ethoxy]-N-[(2-methoxyphenyl)methyl]-N-phenylquinolin-2-amine has a molecular weight of 508.64 g/mol, XLogP of 7.11, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(benzenesulfinyl)ethoxy]-N-[(2-methoxyphenyl)methyl]-N-phenylquinolin-2-amine is sourced from PubChem (CID 68891539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).