N-(1,3-benzodioxol-5-ylmethyl)-6-methylsulfinylquinolin-4-amine

C18H16N2O3S — CID 67800978

IUPACN-(1,3-benzodioxol-5-ylmethyl)-6-methylsulfinylquinolin-4-amine
SMILESCS(=O)c1ccc2nccc(NCc3ccc4c(c3)OCO4)c2c1
InChIInChI=1S/C18H16N2O3S/c1-24(21)13-3-4-15-14(9-13)16(6-7-19-15)20-10-12-2-5-17-18(8-12)23-11-22-17/h2-9H,10-11H2,1H3,(H,19,20)
InChIKeyYNUGDWPBUNGXFP-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.31
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-6-methylsulfinylquinolin-4-amine

N-(1,3-benzodioxol-5-ylmethyl)-6-methylsulfinylquinolin-4-amine (PubChem CID 67800978) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-6-methylsulfinylquinolin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-6-methylsulfinylquinolin-4-amine
PubChem CID67800978
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-6-methylsulfinylquinolin-4-amine
SMILESCS(=O)c1ccc2nccc(NCc3ccc4c(c3)OCO4)c2c1
InChIInChI=1S/C18H16N2O3S/c1-24(21)13-3-4-15-14(9-13)16(6-7-19-15)20-10-12-2-5-17-18(8-12)23-11-22-17/h2-9H,10-11H2,1H3,(H,19,20)
InChIKeyYNUGDWPBUNGXFP-UHFFFAOYSA-N
XLogP3.31
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzodioxol-5-yl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]propan-2-amine
CID 96528771
1-(1,3-benzodioxol-5-yl)-N-(quinoxalin-6-ylmethyl)methanamine
CID 45106893
N-(1,3-benzodioxol-5-ylmethyl)pyrido[2,3-b]pyrazin-6-amine
CID 78980843
N-(1,3-benzodioxol-5-ylmethyl)-6-ethylpyrimidin-4-amine
CID 55131031
N-[2-(1,3-benzodioxol-5-ylmethylamino)phenyl]-N-(pyridin-2-ylmethyl)acetamide
CID 140992504
4-N-(1,3-benzodioxol-5-ylmethyl)quinazoline-4,6-diamine
CID 89036055
N-(1,3-benzodioxol-5-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-amine
CID 10448853
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-benzylpyrimidine-2,4-diamine
CID 112889574
N-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-[4-[(S)-methylsulfinyl]phenyl]methanamine
CID 97031507
N-(1,3-benzodioxol-5-ylmethyl)-2,4,5-trifluoroaniline
CID 62814652
N-(1,3-benzodioxol-5-ylmethyl)pyrimidin-4-amine
CID 62907156
4-(1,3-benzodioxol-5-ylmethylamino)-2,5-dimethylphenol
CID 106953607

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-methylsulfinylquinolin-4-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-methylsulfinylquinolin-4-amine (CID 67800978) is N-(1,3-benzodioxol-5-ylmethyl)-6-methylsulfinylquinolin-4-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-6-methylsulfinylquinolin-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-6-methylsulfinylquinolin-4-amine is CS(=O)c1ccc2nccc(NCc3ccc4c(c3)OCO4)c2c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-6-methylsulfinylquinolin-4-amine?
The InChIKey is YNUGDWPBUNGXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-24(21)13-3-4-15-14(9-13)16(6-7-19-15)20-10-12-2-5-17-18(8-12)23-11-22-17/h2-9H,10-11H2,1H3,(H,19,20).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-6-methylsulfinylquinolin-4-amine?
N-(1,3-benzodioxol-5-ylmethyl)-6-methylsulfinylquinolin-4-amine has a molecular weight of 340.40 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-6-methylsulfinylquinolin-4-amine is sourced from PubChem (CID 67800978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).