methane;N-methyl-1-[1-(4-methylphenyl)sulfonyl-2-phenylimidazol-4-yl]methanamine;oxalic acid

C21H25N3O6S — CID 159683971

IUPACmethane;N-methyl-1-[1-(4-methylphenyl)sulfonyl-2-phenylimidazol-4-yl]methanamine;oxalic acid
SMILESC.CNCc1cn(S(=O)(=O)c2ccc(C)cc2)c(-c2ccccc2)n1.O=C(O)C(=O)O
InChIInChI=1S/C18H19N3O2S.C2H2O4.CH4/c1-14-8-10-17(11-9-14)24(22,23)21-13-16(12-19-2)20-18(21)15-6-4-3-5-7-15;3-1(4)2(5)6;/h3-11,13,19H,12H2,1-2H3;(H,3,4)(H,5,6);1H4
InChIKeyWGUBFZHVXMCQII-UHFFFAOYSA-N
MW447.51 g/mol
LogP2.61
Rot. Bonds5

About methane;N-methyl-1-[1-(4-methylphenyl)sulfonyl-2-phenylimidazol-4-yl]methanamine;oxalic acid

methane;N-methyl-1-[1-(4-methylphenyl)sulfonyl-2-phenylimidazol-4-yl]methanamine;oxalic acid (PubChem CID 159683971) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is methane;N-methyl-1-[1-(4-methylphenyl)sulfonyl-2-phenylimidazol-4-yl]methanamine;oxalic acid.

Molecular Properties

Compound Namemethane;N-methyl-1-[1-(4-methylphenyl)sulfonyl-2-phenylimidazol-4-yl]methanamine;oxalic acid
PubChem CID159683971
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC Namemethane;N-methyl-1-[1-(4-methylphenyl)sulfonyl-2-phenylimidazol-4-yl]methanamine;oxalic acid
SMILESC.CNCc1cn(S(=O)(=O)c2ccc(C)cc2)c(-c2ccccc2)n1.O=C(O)C(=O)O
InChIInChI=1S/C18H19N3O2S.C2H2O4.CH4/c1-14-8-10-17(11-9-14)24(22,23)21-13-16(12-19-2)20-18(21)15-6-4-3-5-7-15;3-1(4)2(5)6;/h3-11,13,19H,12H2,1-2H3;(H,3,4)(H,5,6);1H4
InChIKeyWGUBFZHVXMCQII-UHFFFAOYSA-N
XLogP2.61
TPSA138.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-fluorophenyl)-1-(furan-3-ylsulfonyl)imidazol-4-yl]-N-methylmethanamine
CID 68746857
2-methyl-1-(4-methylphenyl)sulfonyl-4-(2-phenylethyl)imidazole
CID 102232968
(E)-but-2-enedioic acid;1-[2-(2-fluorophenyl)-1-thiophen-3-ylsulfonylimidazol-4-yl]-N-methylmethanamine
CID 68746051
2-ethyl-1-(4-methylphenyl)sulfonyl-4-(2-phenylethyl)imidazole
CID 102232970
[1-(4-methylphenyl)sulfonyl-6-phenylindol-4-yl]-phenylmethanone
CID 11626591
1-(4-methylphenyl)sulfonyl-3,5-diphenyl-1,2,4-triazole
CID 86233643
N-methyl-1-[5-phenyl-1-[4-(trifluoromethylsulfonyl)phenyl]sulfonylpyrrol-3-yl]methanamine
CID 66925275
4-benzyl-1-(4-methylphenyl)sulfonylpyrazole-5-carboxylic acid
CID 20623727
4-(methoxymethyl)-1-(4-methylphenyl)sulfonyl-2-phenylpyrrole
CID 70688086
2-(4-methylphenyl)-1-(4-methylphenyl)sulfonylimidazole
CID 110537991
N-methyl-1-[1-[(5-methyl-3-pyridinyl)sulfonyl]-5-phenylpyrrol-3-yl]methanamine;dihydrochloride
CID 66974560
N-methyl-1-[4-methyl-1-(3-methylphenyl)sulfonyl-5-phenylpyrrol-3-yl]methanamine
CID 66924782

Frequently Asked Questions

What is the IUPAC name of methane;N-methyl-1-[1-(4-methylphenyl)sulfonyl-2-phenylimidazol-4-yl]methanamine;oxalic acid?
The IUPAC name of methane;N-methyl-1-[1-(4-methylphenyl)sulfonyl-2-phenylimidazol-4-yl]methanamine;oxalic acid (CID 159683971) is methane;N-methyl-1-[1-(4-methylphenyl)sulfonyl-2-phenylimidazol-4-yl]methanamine;oxalic acid.
What is the SMILES notation for methane;N-methyl-1-[1-(4-methylphenyl)sulfonyl-2-phenylimidazol-4-yl]methanamine;oxalic acid?
The canonical SMILES for methane;N-methyl-1-[1-(4-methylphenyl)sulfonyl-2-phenylimidazol-4-yl]methanamine;oxalic acid is C.CNCc1cn(S(=O)(=O)c2ccc(C)cc2)c(-c2ccccc2)n1.O=C(O)C(=O)O.
What is the InChIKey of methane;N-methyl-1-[1-(4-methylphenyl)sulfonyl-2-phenylimidazol-4-yl]methanamine;oxalic acid?
The InChIKey is WGUBFZHVXMCQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S.C2H2O4.CH4/c1-14-8-10-17(11-9-14)24(22,23)21-13-16(12-19-2)20-18(21)15-6-4-3-5-7-15;3-1(4)2(5)6;/h3-11,13,19H,12H2,1-2H3;(H,3,4)(H,5,6);1H4.
What are the key properties of methane;N-methyl-1-[1-(4-methylphenyl)sulfonyl-2-phenylimidazol-4-yl]methanamine;oxalic acid?
methane;N-methyl-1-[1-(4-methylphenyl)sulfonyl-2-phenylimidazol-4-yl]methanamine;oxalic acid has a molecular weight of 447.51 g/mol, XLogP of 2.61, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methane;N-methyl-1-[1-(4-methylphenyl)sulfonyl-2-phenylimidazol-4-yl]methanamine;oxalic acid is sourced from PubChem (CID 159683971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).