2-[[methyl(methylsulfanylsulfonyl)amino]methyl]quinoline

C12H14N2O2S2 — CID 163659230

IUPAC2-[[methyl(methylsulfanylsulfonyl)amino]methyl]quinoline
SMILESCSS(=O)(=O)N(C)Cc1ccc2ccccc2n1
InChIInChI=1S/C12H14N2O2S2/c1-14(18(15,16)17-2)9-11-8-7-10-5-3-4-6-12(10)13-11/h3-8H,9H2,1-2H3
InChIKeyISYKALNBFHILIA-UHFFFAOYSA-N
MW282.39 g/mol
LogP2.27
Rot. Bonds4

About 2-[[methyl(methylsulfanylsulfonyl)amino]methyl]quinoline

2-[[methyl(methylsulfanylsulfonyl)amino]methyl]quinoline (PubChem CID 163659230) has the molecular formula C12H14N2O2S2 and a molecular weight of 282.39 g/mol. Its IUPAC name is 2-[[methyl(methylsulfanylsulfonyl)amino]methyl]quinoline.

Molecular Properties

Compound Name2-[[methyl(methylsulfanylsulfonyl)amino]methyl]quinoline
PubChem CID163659230
Molecular FormulaC12H14N2O2S2
Molecular Weight282.39 g/mol
Exact Mass282.05
IUPAC Name2-[[methyl(methylsulfanylsulfonyl)amino]methyl]quinoline
SMILESCSS(=O)(=O)N(C)Cc1ccc2ccccc2n1
InChIInChI=1S/C12H14N2O2S2/c1-14(18(15,16)17-2)9-11-8-7-10-5-3-4-6-12(10)13-11/h3-8H,9H2,1-2H3
InChIKeyISYKALNBFHILIA-UHFFFAOYSA-N
XLogP2.27
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-(quinolin-2-ylmethyl)propan-1-amine
CID 138692452
S-[methyl(quinolin-2-ylmethyl)amino]thiohydroxylamine
CID 143852851
N-propan-2-yl-N-(quinolin-2-ylmethyl)propan-2-amine
CID 20687195
2-(methylsulfonylmethyl)quinoline
CID 14901365
N-methyl-N-[[5-[[methyl(quinolin-2-ylmethyl)amino]methyl]pyrazin-2-yl]methyl]-1-quinolin-2-ylmethanamine
CID 74539424
N,N'-diethyl-N,N'-bis(quinolin-2-ylmethyl)ethane-1,2-diamine
CID 101381014
N,N-dimethyl-3-quinolin-2-ylpropanamide
CID 110464890
2-methyl-1-[methyl(quinolin-2-ylmethyl)amino]propan-2-ol
CID 78995605
quinolin-2-ylmethanesulfonamide
CID 43164320
N-[[3,5-bis[[bis(quinolin-2-ylmethyl)amino]methyl]-2,4,6-trimethylphenyl]methyl]-1-quinolin-2-yl-N-(quinolin-2-ylmethyl)methanamine
CID 139172571
N'-hydroxy-3-[methyl(quinolin-2-ylmethyl)amino]propanimidamide
CID 43209629
4-N-methyl-4-N-(quinolin-2-ylmethyl)cyclohexane-1,4-diamine
CID 79112911

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl(methylsulfanylsulfonyl)amino]methyl]quinoline?
The IUPAC name of 2-[[methyl(methylsulfanylsulfonyl)amino]methyl]quinoline (CID 163659230) is 2-[[methyl(methylsulfanylsulfonyl)amino]methyl]quinoline.
What is the SMILES notation for 2-[[methyl(methylsulfanylsulfonyl)amino]methyl]quinoline?
The canonical SMILES for 2-[[methyl(methylsulfanylsulfonyl)amino]methyl]quinoline is CSS(=O)(=O)N(C)Cc1ccc2ccccc2n1.
What is the InChIKey of 2-[[methyl(methylsulfanylsulfonyl)amino]methyl]quinoline?
The InChIKey is ISYKALNBFHILIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S2/c1-14(18(15,16)17-2)9-11-8-7-10-5-3-4-6-12(10)13-11/h3-8H,9H2,1-2H3.
What are the key properties of 2-[[methyl(methylsulfanylsulfonyl)amino]methyl]quinoline?
2-[[methyl(methylsulfanylsulfonyl)amino]methyl]quinoline has a molecular weight of 282.39 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl(methylsulfanylsulfonyl)amino]methyl]quinoline is sourced from PubChem (CID 163659230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).