4-amino-N-(4,6-dimethylpyrimidin-1-ium-2-yl)benzenesulfonamide;2-carboxy-4,6-dinitrophenolate

C19H18N6O9S — CID 139085389

IUPAC4-amino-N-(4,6-dimethylpyrimidin-1-ium-2-yl)benzenesulfonamide;2-carboxy-4,6-dinitrophenolate
SMILESCc1cc(C)[nH+]c(NS(=O)(=O)c2ccc(N)cc2)n1.O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C12H14N4O2S.C7H4N2O7/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11;10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16/h3-7H,13H2,1-2H3,(H,14,15,16);1-2,10H,(H,11,12)
InChIKeyFYYKGYGNPPCPRO-UHFFFAOYSA-N
MW506.45 g/mol
LogP1.17
Rot. Bonds6

About 4-amino-N-(4,6-dimethylpyrimidin-1-ium-2-yl)benzenesulfonamide;2-carboxy-4,6-dinitrophenolate

4-amino-N-(4,6-dimethylpyrimidin-1-ium-2-yl)benzenesulfonamide;2-carboxy-4,6-dinitrophenolate (PubChem CID 139085389) has the molecular formula C19H18N6O9S and a molecular weight of 506.45 g/mol. Its IUPAC name is 4-amino-N-(4,6-dimethylpyrimidin-1-ium-2-yl)benzenesulfonamide;2-carboxy-4,6-dinitrophenolate.

Molecular Properties

Compound Name4-amino-N-(4,6-dimethylpyrimidin-1-ium-2-yl)benzenesulfonamide;2-carboxy-4,6-dinitrophenolate
PubChem CID139085389
Molecular FormulaC19H18N6O9S
Molecular Weight506.45 g/mol
Exact Mass506.09
IUPAC Name4-amino-N-(4,6-dimethylpyrimidin-1-ium-2-yl)benzenesulfonamide;2-carboxy-4,6-dinitrophenolate
SMILESCc1cc(C)[nH+]c(NS(=O)(=O)c2ccc(N)cc2)n1.O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C12H14N4O2S.C7H4N2O7/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11;10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16/h3-7H,13H2,1-2H3,(H,14,15,16);1-2,10H,(H,11,12)
InChIKeyFYYKGYGNPPCPRO-UHFFFAOYSA-N
XLogP1.17
TPSA245.86 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.45
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-carboxy-4,6-dinitrophenolate;1,3,5-triazin-1-ium-2,4,6-triamine
CID 139044271
bis(4-aminobenzoic acid);2-methyl-1,3,5-trinitrobenzene
CID 139144886
2-carboxy-4,6-dinitrophenolate;quinolin-1-ium-8-ylurea
CID 139064962
2-carboxy-4,6-dinitrophenolate;(4-iodophenyl)azanium
CID 139198723
2-[(4-methylphenyl)carbamoyl]-4,6-dinitrophenolate
CID 7038048
4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide;sulfuric acid
CID 21393658
2-[[4-(4-aminophenyl)-3-nitrophenyl]sulfonylamino]benzoic acid
CID 54444291
bis(4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide);bis(1-hydroxynaphthalene-2-carboxylic acid)
CID 139144524
2-amino-5-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 134108932
2,4-dinitro-6-(piperidine-1-carbonyl)phenolate
CID 7038377
2-bromo-3,5-dinitrobenzoic acid;ethane
CID 143639800
4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide;(Z)-4-amino-4-oxobut-2-enoic acid
CID 69385470

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(4,6-dimethylpyrimidin-1-ium-2-yl)benzenesulfonamide;2-carboxy-4,6-dinitrophenolate?
The IUPAC name of 4-amino-N-(4,6-dimethylpyrimidin-1-ium-2-yl)benzenesulfonamide;2-carboxy-4,6-dinitrophenolate (CID 139085389) is 4-amino-N-(4,6-dimethylpyrimidin-1-ium-2-yl)benzenesulfonamide;2-carboxy-4,6-dinitrophenolate.
What is the SMILES notation for 4-amino-N-(4,6-dimethylpyrimidin-1-ium-2-yl)benzenesulfonamide;2-carboxy-4,6-dinitrophenolate?
The canonical SMILES for 4-amino-N-(4,6-dimethylpyrimidin-1-ium-2-yl)benzenesulfonamide;2-carboxy-4,6-dinitrophenolate is Cc1cc(C)[nH+]c(NS(=O)(=O)c2ccc(N)cc2)n1.O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-].
What is the InChIKey of 4-amino-N-(4,6-dimethylpyrimidin-1-ium-2-yl)benzenesulfonamide;2-carboxy-4,6-dinitrophenolate?
The InChIKey is FYYKGYGNPPCPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S.C7H4N2O7/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11;10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16/h3-7H,13H2,1-2H3,(H,14,15,16);1-2,10H,(H,11,12).
What are the key properties of 4-amino-N-(4,6-dimethylpyrimidin-1-ium-2-yl)benzenesulfonamide;2-carboxy-4,6-dinitrophenolate?
4-amino-N-(4,6-dimethylpyrimidin-1-ium-2-yl)benzenesulfonamide;2-carboxy-4,6-dinitrophenolate has a molecular weight of 506.45 g/mol, XLogP of 1.17, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(4,6-dimethylpyrimidin-1-ium-2-yl)benzenesulfonamide;2-carboxy-4,6-dinitrophenolate is sourced from PubChem (CID 139085389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).