[[(4,6-dimethylpyrimidin-2-yl)amino]-[(2-methylphenyl)sulfonylamino]methylidene]-methoxy-(2-methylphenyl)sulfonylazanium

C22H26N5O5S2+ — CID 54122083

IUPAC[[(4,6-dimethylpyrimidin-2-yl)amino]-[(2-methylphenyl)sulfonylamino]methylidene]-methoxy-(2-methylphenyl)sulfonylazanium
SMILESCO[N+](=C(Nc1nc(C)cc(C)n1)NS(=O)(=O)c1ccccc1C)S(=O)(=O)c1ccccc1C
InChIInChI=1S/C22H25N5O5S2/c1-15-10-6-8-12-19(15)33(28,29)26-22(25-21-23-17(3)14-18(4)24-21)27(32-5)34(30,31)20-13-9-7-11-16(20)2/h6-14H,1-5H3,(H,23,24,25,26)/p+1
InChIKeyPJZCILNNQLMNAG-UHFFFAOYSA-O
MW504.61 g/mol
LogP2.42
Rot. Bonds6

About [[(4,6-dimethylpyrimidin-2-yl)amino]-[(2-methylphenyl)sulfonylamino]methylidene]-methoxy-(2-methylphenyl)sulfonylazanium

[[(4,6-dimethylpyrimidin-2-yl)amino]-[(2-methylphenyl)sulfonylamino]methylidene]-methoxy-(2-methylphenyl)sulfonylazanium (PubChem CID 54122083) has the molecular formula C22H26N5O5S2+ and a molecular weight of 504.61 g/mol. Its IUPAC name is [[(4,6-dimethylpyrimidin-2-yl)amino]-[(2-methylphenyl)sulfonylamino]methylidene]-methoxy-(2-methylphenyl)sulfonylazanium.

Molecular Properties

Compound Name[[(4,6-dimethylpyrimidin-2-yl)amino]-[(2-methylphenyl)sulfonylamino]methylidene]-methoxy-(2-methylphenyl)sulfonylazanium
PubChem CID54122083
Molecular FormulaC22H26N5O5S2+
Molecular Weight504.61 g/mol
Exact Mass504.14
IUPAC Name[[(4,6-dimethylpyrimidin-2-yl)amino]-[(2-methylphenyl)sulfonylamino]methylidene]-methoxy-(2-methylphenyl)sulfonylazanium
SMILESCO[N+](=C(Nc1nc(C)cc(C)n1)NS(=O)(=O)c1ccccc1C)S(=O)(=O)c1ccccc1C
InChIInChI=1S/C22H25N5O5S2/c1-15-10-6-8-12-19(15)33(28,29)26-22(25-21-23-17(3)14-18(4)24-21)27(32-5)34(30,31)20-13-9-7-11-16(20)2/h6-14H,1-5H3,(H,23,24,25,26)/p+1
InChIKeyPJZCILNNQLMNAG-UHFFFAOYSA-O
XLogP2.42
TPSA130.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.61
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [[(4,6-dimethylpyrimidin-2-yl)amino]-[(2-methylphenyl)sulfonylamino]methylidene]-methoxy-(2-methylphenyl)sulfonylazanium with MolForge

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Related Compounds

[[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-[[2-(trifluoromethyl)phenyl]sulfonylamino]methylidene]-methoxy-[2-(trifluoromethyl)phenyl]sulfonylazanium
CID 56627919
1-(2-hydroxyphenyl)sulfonyl-3-(4-methoxy-6-methylpyrimidin-2-yl)urea
CID 14774716
1-(4,6-dimethylpyrimidin-2-yl)-3-[2-(trifluoromethyl)phenyl]sulfonylurea
CID 1278810
2-[[4-(dimethoxymethyl)-6-methylpyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid
CID 21274203
(2-methylphenyl)sulfonylurea
CID 20975378
1-[2-(dichloromethyl)phenyl]sulfonyl-3-(4-methoxy-6-methylpyrimidin-2-yl)urea
CID 13364616
(2S)-2-hydroxy-N-(2-methylphenyl)sulfonylpropanamide
CID 763152
1-(4,6-dimethylpyrimidin-2-yl)-3-[(2-methylsulfonyl-3-pyridinyl)sulfonyl]urea
CID 15589809
1-(2-methylphenyl)sulfonyl-3-(4-methyl-1,3-thiazol-2-yl)urea
CID 14578280
N-(4,6-dimethylpyrimidin-2-yl)-2-[(2-sulfamoylphenyl)sulfonylamino]acetamide
CID 57124828
1-(4-chloro-6-methylpyrimidin-2-yl)-3-(2-nitrophenyl)sulfonylurea
CID 19864749
cyclobutane;(2-methylphenyl)sulfonylurea
CID 20975377

Frequently Asked Questions

What is the IUPAC name of [[(4,6-dimethylpyrimidin-2-yl)amino]-[(2-methylphenyl)sulfonylamino]methylidene]-methoxy-(2-methylphenyl)sulfonylazanium?
The IUPAC name of [[(4,6-dimethylpyrimidin-2-yl)amino]-[(2-methylphenyl)sulfonylamino]methylidene]-methoxy-(2-methylphenyl)sulfonylazanium (CID 54122083) is [[(4,6-dimethylpyrimidin-2-yl)amino]-[(2-methylphenyl)sulfonylamino]methylidene]-methoxy-(2-methylphenyl)sulfonylazanium.
What is the SMILES notation for [[(4,6-dimethylpyrimidin-2-yl)amino]-[(2-methylphenyl)sulfonylamino]methylidene]-methoxy-(2-methylphenyl)sulfonylazanium?
The canonical SMILES for [[(4,6-dimethylpyrimidin-2-yl)amino]-[(2-methylphenyl)sulfonylamino]methylidene]-methoxy-(2-methylphenyl)sulfonylazanium is CO[N+](=C(Nc1nc(C)cc(C)n1)NS(=O)(=O)c1ccccc1C)S(=O)(=O)c1ccccc1C.
What is the InChIKey of [[(4,6-dimethylpyrimidin-2-yl)amino]-[(2-methylphenyl)sulfonylamino]methylidene]-methoxy-(2-methylphenyl)sulfonylazanium?
The InChIKey is PJZCILNNQLMNAG-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H25N5O5S2/c1-15-10-6-8-12-19(15)33(28,29)26-22(25-21-23-17(3)14-18(4)24-21)27(32-5)34(30,31)20-13-9-7-11-16(20)2/h6-14H,1-5H3,(H,23,24,25,26)/p+1.
What are the key properties of [[(4,6-dimethylpyrimidin-2-yl)amino]-[(2-methylphenyl)sulfonylamino]methylidene]-methoxy-(2-methylphenyl)sulfonylazanium?
[[(4,6-dimethylpyrimidin-2-yl)amino]-[(2-methylphenyl)sulfonylamino]methylidene]-methoxy-(2-methylphenyl)sulfonylazanium has a molecular weight of 504.61 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[(4,6-dimethylpyrimidin-2-yl)amino]-[(2-methylphenyl)sulfonylamino]methylidene]-methoxy-(2-methylphenyl)sulfonylazanium is sourced from PubChem (CID 54122083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).