(4-aminophenyl)sulfonyl-pyrimidin-2-ylazanide;N,N-dimethyl-1-(naphthalen-2-ylmethyl)pyridin-1-ium-4-amine

C28H28N6O2S — CID 162002730

IUPAC(4-aminophenyl)sulfonyl-pyrimidin-2-ylazanide;N,N-dimethyl-1-(naphthalen-2-ylmethyl)pyridin-1-ium-4-amine
SMILESCN(C)c1cc[n+](Cc2ccc3ccccc3c2)cc1.Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1
InChIInChI=1S/C18H19N2.C10H9N4O2S/c1-19(2)18-9-11-20(12-10-18)14-15-7-8-16-5-3-4-6-17(16)13-15;11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h3-13H,14H2,1-2H3;1-7H,11H2/q+1;-1
InChIKeyYSKSYXFWZDXQSL-UHFFFAOYSA-N
MW512.64 g/mol
LogP4.69
Rot. Bonds6

About (4-aminophenyl)sulfonyl-pyrimidin-2-ylazanide;N,N-dimethyl-1-(naphthalen-2-ylmethyl)pyridin-1-ium-4-amine

(4-aminophenyl)sulfonyl-pyrimidin-2-ylazanide;N,N-dimethyl-1-(naphthalen-2-ylmethyl)pyridin-1-ium-4-amine (PubChem CID 162002730) has the molecular formula C28H28N6O2S and a molecular weight of 512.64 g/mol. Its IUPAC name is (4-aminophenyl)sulfonyl-pyrimidin-2-ylazanide;N,N-dimethyl-1-(naphthalen-2-ylmethyl)pyridin-1-ium-4-amine.

Molecular Properties

Compound Name(4-aminophenyl)sulfonyl-pyrimidin-2-ylazanide;N,N-dimethyl-1-(naphthalen-2-ylmethyl)pyridin-1-ium-4-amine
PubChem CID162002730
Molecular FormulaC28H28N6O2S
Molecular Weight512.64 g/mol
Exact Mass512.20
IUPAC Name(4-aminophenyl)sulfonyl-pyrimidin-2-ylazanide;N,N-dimethyl-1-(naphthalen-2-ylmethyl)pyridin-1-ium-4-amine
SMILESCN(C)c1cc[n+](Cc2ccc3ccccc3c2)cc1.Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1
InChIInChI=1S/C18H19N2.C10H9N4O2S/c1-19(2)18-9-11-20(12-10-18)14-15-7-8-16-5-3-4-6-17(16)13-15;11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h3-13H,14H2,1-2H3;1-7H,11H2/q+1;-1
InChIKeyYSKSYXFWZDXQSL-UHFFFAOYSA-N
XLogP4.69
TPSA107.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.64
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

sodium (4-aminophenyl)sulfonyl-pyrimidin-2-ylazanide
CID 15899898
1-[[3-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide
CID 11071248
CID 6330650
CID 6330650
(4-aminophenyl)sulfonyl-pyrimidin-2-ylazanide;1-butyl-3-methylimidazol-3-ium
CID 73213357
4-[[methyl(quinolin-6-ylmethyl)amino]methyl]aniline
CID 43458332
1-[(3-fluorophenyl)methyl]-N,N-dimethylpyridin-1-ium-4-amine
CID 8864261
4-[4-(dimethylamino)phenyl]sulfonylaniline
CID 516668
N,N-dimethyl-4-[(E)-2-[3-(naphthalen-2-ylmethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline
CID 57395970
N-[4-(dimethylamino)phenyl]-2-naphthalen-2-ylsulfonylacetamide
CID 3938895
N-[[1-[(6-fluoronaphthalen-2-yl)methyl]pyridin-1-ium-4-yl]carbamoyl]quinoline-6-carboxamide bromide
CID 88509688
(3,5-dimethylphenyl)methyl-dimethyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]ethyl]azanium bromide
CID 160852187
(4-aminophenyl)sulfonyl-pyridin-2-ylazanide;piperidin-1-ium
CID 139061231

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl)sulfonyl-pyrimidin-2-ylazanide;N,N-dimethyl-1-(naphthalen-2-ylmethyl)pyridin-1-ium-4-amine?
The IUPAC name of (4-aminophenyl)sulfonyl-pyrimidin-2-ylazanide;N,N-dimethyl-1-(naphthalen-2-ylmethyl)pyridin-1-ium-4-amine (CID 162002730) is (4-aminophenyl)sulfonyl-pyrimidin-2-ylazanide;N,N-dimethyl-1-(naphthalen-2-ylmethyl)pyridin-1-ium-4-amine.
What is the SMILES notation for (4-aminophenyl)sulfonyl-pyrimidin-2-ylazanide;N,N-dimethyl-1-(naphthalen-2-ylmethyl)pyridin-1-ium-4-amine?
The canonical SMILES for (4-aminophenyl)sulfonyl-pyrimidin-2-ylazanide;N,N-dimethyl-1-(naphthalen-2-ylmethyl)pyridin-1-ium-4-amine is CN(C)c1cc[n+](Cc2ccc3ccccc3c2)cc1.Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1.
What is the InChIKey of (4-aminophenyl)sulfonyl-pyrimidin-2-ylazanide;N,N-dimethyl-1-(naphthalen-2-ylmethyl)pyridin-1-ium-4-amine?
The InChIKey is YSKSYXFWZDXQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N2.C10H9N4O2S/c1-19(2)18-9-11-20(12-10-18)14-15-7-8-16-5-3-4-6-17(16)13-15;11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h3-13H,14H2,1-2H3;1-7H,11H2/q+1;-1.
What are the key properties of (4-aminophenyl)sulfonyl-pyrimidin-2-ylazanide;N,N-dimethyl-1-(naphthalen-2-ylmethyl)pyridin-1-ium-4-amine?
(4-aminophenyl)sulfonyl-pyrimidin-2-ylazanide;N,N-dimethyl-1-(naphthalen-2-ylmethyl)pyridin-1-ium-4-amine has a molecular weight of 512.64 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl)sulfonyl-pyrimidin-2-ylazanide;N,N-dimethyl-1-(naphthalen-2-ylmethyl)pyridin-1-ium-4-amine is sourced from PubChem (CID 162002730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).