5-methoxy-N,6-dimethyl-7-(trioxidanylsulfanyl)naphthalen-2-amine

C13H15NO4S — CID 21022867

IUPAC5-methoxy-N,6-dimethyl-7-(trioxidanylsulfanyl)naphthalen-2-amine
SMILESCNc1ccc2c(OC)c(C)c(SOOO)cc2c1
InChIInChI=1S/C13H15NO4S/c1-8-12(19-18-17-15)7-9-6-10(14-2)4-5-11(9)13(8)16-3/h4-7,14-15H,1-3H3
InChIKeyHMGXQXZZEDVZSD-UHFFFAOYSA-N
MW281.33 g/mol
LogP3.63
Rot. Bonds5

About 5-methoxy-N,6-dimethyl-7-(trioxidanylsulfanyl)naphthalen-2-amine

5-methoxy-N,6-dimethyl-7-(trioxidanylsulfanyl)naphthalen-2-amine (PubChem CID 21022867) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 5-methoxy-N,6-dimethyl-7-(trioxidanylsulfanyl)naphthalen-2-amine.

Molecular Properties

Compound Name5-methoxy-N,6-dimethyl-7-(trioxidanylsulfanyl)naphthalen-2-amine
PubChem CID21022867
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name5-methoxy-N,6-dimethyl-7-(trioxidanylsulfanyl)naphthalen-2-amine
SMILESCNc1ccc2c(OC)c(C)c(SOOO)cc2c1
InChIInChI=1S/C13H15NO4S/c1-8-12(19-18-17-15)7-9-6-10(14-2)4-5-11(9)13(8)16-3/h4-7,14-15H,1-3H3
InChIKeyHMGXQXZZEDVZSD-UHFFFAOYSA-N
XLogP3.63
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[2-hydroxy-5-methoxy-4-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]-6-(methylamino)-3-(trioxidanylsulfanyl)naphthalen-1-ol
CID 135992795
4-amino-5-methoxy-6-methyl-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;methane
CID 159227262
N-(2-bromoethyl)-3-methyl-4-(trioxidanylsulfanyl)aniline
CID 20688404
6-methoxy-N-methylnaphthalen-2-amine
CID 20594775
6-hydrazinyl-3-(trioxidanylsulfanyl)naphthalen-1-ol
CID 59372674
1-amino-4-[4-(methylamino)anilino]-2-(trioxidanylsulfanyl)anthracene-9,10-dione
CID 59334193
1-methyl-4-(trioxidanylsulfanyl)naphthalene
CID 20704922
[4-acetyloxy-2,3-dimethoxy-6-(methylamino)naphthalen-1-yl] acetate
CID 23038333
4-amino-N-[5-hydroxy-6-[[2-hydroxy-4-[[2-methoxy-5-(trioxidanylsulfanyl)phenyl]diazenyl]-5-methylphenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalen-2-yl]benzamide
CID 135992783
3-chloro-N-[3-methyl-4-(trioxidanylsulfanyl)phenyl]propanamide
CID 20688587
6-methyl-3-(trioxidanylsulfanyl)naphthalen-1-ol
CID 59853197
ethane;4-methoxy-N,3-dimethylaniline
CID 142876075

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N,6-dimethyl-7-(trioxidanylsulfanyl)naphthalen-2-amine?
The IUPAC name of 5-methoxy-N,6-dimethyl-7-(trioxidanylsulfanyl)naphthalen-2-amine (CID 21022867) is 5-methoxy-N,6-dimethyl-7-(trioxidanylsulfanyl)naphthalen-2-amine.
What is the SMILES notation for 5-methoxy-N,6-dimethyl-7-(trioxidanylsulfanyl)naphthalen-2-amine?
The canonical SMILES for 5-methoxy-N,6-dimethyl-7-(trioxidanylsulfanyl)naphthalen-2-amine is CNc1ccc2c(OC)c(C)c(SOOO)cc2c1.
What is the InChIKey of 5-methoxy-N,6-dimethyl-7-(trioxidanylsulfanyl)naphthalen-2-amine?
The InChIKey is HMGXQXZZEDVZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-8-12(19-18-17-15)7-9-6-10(14-2)4-5-11(9)13(8)16-3/h4-7,14-15H,1-3H3.
What are the key properties of 5-methoxy-N,6-dimethyl-7-(trioxidanylsulfanyl)naphthalen-2-amine?
5-methoxy-N,6-dimethyl-7-(trioxidanylsulfanyl)naphthalen-2-amine has a molecular weight of 281.33 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-N,6-dimethyl-7-(trioxidanylsulfanyl)naphthalen-2-amine is sourced from PubChem (CID 21022867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).