N-[(3-methylsulfonylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine

C20H23N3O2S2 — CID 137104969

IUPACN-[(3-methylsulfonylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
SMILESCS(=O)(=O)c1cccc(C/N=C2\Nc3ccccc3NC23CCSCC3)c1
InChIInChI=1S/C20H23N3O2S2/c1-27(24,25)16-6-4-5-15(13-16)14-21-19-20(9-11-26-12-10-20)23-18-8-3-2-7-17(18)22-19/h2-8,13,23H,9-12,14H2,1H3,(H,21,22)
InChIKeyANIUHOANGSITJJ-UHFFFAOYSA-N
MW401.56 g/mol
LogP3.79
Rot. Bonds3

About N-[(3-methylsulfonylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine

N-[(3-methylsulfonylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine (PubChem CID 137104969) has the molecular formula C20H23N3O2S2 and a molecular weight of 401.56 g/mol. Its IUPAC name is N-[(3-methylsulfonylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine.

Molecular Properties

Compound NameN-[(3-methylsulfonylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
PubChem CID137104969
Molecular FormulaC20H23N3O2S2
Molecular Weight401.56 g/mol
Exact Mass401.12
IUPAC NameN-[(3-methylsulfonylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
SMILESCS(=O)(=O)c1cccc(C/N=C2\Nc3ccccc3NC23CCSCC3)c1
InChIInChI=1S/C20H23N3O2S2/c1-27(24,25)16-6-4-5-15(13-16)14-21-19-20(9-11-26-12-10-20)23-18-8-3-2-7-17(18)22-19/h2-8,13,23H,9-12,14H2,1H3,(H,21,22)
InChIKeyANIUHOANGSITJJ-UHFFFAOYSA-N
XLogP3.79
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(methoxymethyl)phenyl]methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137104959
N-[(4-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137030790
N-methyl-4-[(spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-ylideneamino)methyl]aniline
CID 137104942
N-[(3-bromo-4-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137104978
N-[(3-chlorophenyl)methyl]-6,7-dimethylspiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137105099
N-[(4-pyrrolidin-1-ylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137104744
N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-azepane]-2-imine;ethane
CID 145079494
N-[(2,4-dichloro-5-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137104968
3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-thiane]-6,7-dicarbonitrile
CID 137046042
1-[3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-cyclohexane]-1'-yl]-N,N-dimethylmethanamine
CID 137105381
CID 137099323
CID 137099323
N-[(2-pyrrolidin-1-ylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137104740

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylsulfonylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine?
The IUPAC name of N-[(3-methylsulfonylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine (CID 137104969) is N-[(3-methylsulfonylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine.
What is the SMILES notation for N-[(3-methylsulfonylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine?
The canonical SMILES for N-[(3-methylsulfonylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine is CS(=O)(=O)c1cccc(C/N=C2\Nc3ccccc3NC23CCSCC3)c1.
What is the InChIKey of N-[(3-methylsulfonylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine?
The InChIKey is ANIUHOANGSITJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S2/c1-27(24,25)16-6-4-5-15(13-16)14-21-19-20(9-11-26-12-10-20)23-18-8-3-2-7-17(18)22-19/h2-8,13,23H,9-12,14H2,1H3,(H,21,22).
What are the key properties of N-[(3-methylsulfonylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine?
N-[(3-methylsulfonylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine has a molecular weight of 401.56 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylsulfonylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine is sourced from PubChem (CID 137104969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).