4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide;(Z)-4-amino-4-oxobut-2-enoic acid

C16H19N5O5S — CID 69385470

IUPAC4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide;(Z)-4-amino-4-oxobut-2-enoic acid
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1.NC(=O)/C=C\C(=O)O
InChIInChI=1S/C12H14N4O2S.C4H5NO3/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11;5-3(6)1-2-4(7)8/h3-7H,13H2,1-2H3,(H,14,15,16);1-2H,(H2,5,6)(H,7,8)/b;2-1-
InChIKeySUSQFJXSNRQEIT-BTJKTKAUSA-N
MW393.43 g/mol
LogP0.59
Rot. Bonds5

About 4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide;(Z)-4-amino-4-oxobut-2-enoic acid

4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide;(Z)-4-amino-4-oxobut-2-enoic acid (PubChem CID 69385470) has the molecular formula C16H19N5O5S and a molecular weight of 393.43 g/mol. Its IUPAC name is 4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide;(Z)-4-amino-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide;(Z)-4-amino-4-oxobut-2-enoic acid
PubChem CID69385470
Molecular FormulaC16H19N5O5S
Molecular Weight393.43 g/mol
Exact Mass393.11
IUPAC Name4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide;(Z)-4-amino-4-oxobut-2-enoic acid
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1.NC(=O)/C=C\C(=O)O
InChIInChI=1S/C12H14N4O2S.C4H5NO3/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11;5-3(6)1-2-4(7)8/h3-7H,13H2,1-2H3,(H,14,15,16);1-2H,(H2,5,6)(H,7,8)/b;2-1-
InChIKeySUSQFJXSNRQEIT-BTJKTKAUSA-N
XLogP0.59
TPSA178.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 50.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide;sulfuric acid
CID 21393658
4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-4-oxobut-2-enoic acid
CID 1106551
4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide;4-amino-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 174831503
bis(4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide);bis(1-hydroxynaphthalene-2-carboxylic acid)
CID 139144524
5-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-5-oxopentanoic acid
CID 2813400
4-amino-N-(4-methylpyrimidin-2-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonamide
CID 71312514
N-(4,6-dimethylpyrimidin-2-yl)-4-(1-hydroxyethyl)benzenesulfonamide
CID 43507234
[1-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 4-aminobenzoate
CID 25034889
(E)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-3-phenylprop-2-enamide
CID 1106549
N-(4,6-dimethylpyrimidin-2-yl)-4-methoxybenzenesulfonamide
CID 717519
4-amino-N-(4-methyl-6-thiophen-3-ylpyrimidin-2-yl)benzenesulfonamide
CID 51063034
1-N,2-N-bis[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzene-1,2-dicarboxamide
CID 4549702

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide;(Z)-4-amino-4-oxobut-2-enoic acid?
The IUPAC name of 4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide;(Z)-4-amino-4-oxobut-2-enoic acid (CID 69385470) is 4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide;(Z)-4-amino-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide;(Z)-4-amino-4-oxobut-2-enoic acid?
The canonical SMILES for 4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide;(Z)-4-amino-4-oxobut-2-enoic acid is Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1.NC(=O)/C=C\C(=O)O.
What is the InChIKey of 4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide;(Z)-4-amino-4-oxobut-2-enoic acid?
The InChIKey is SUSQFJXSNRQEIT-BTJKTKAUSA-N. The full InChI is InChI=1S/C12H14N4O2S.C4H5NO3/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11;5-3(6)1-2-4(7)8/h3-7H,13H2,1-2H3,(H,14,15,16);1-2H,(H2,5,6)(H,7,8)/b;2-1-.
What are the key properties of 4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide;(Z)-4-amino-4-oxobut-2-enoic acid?
4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide;(Z)-4-amino-4-oxobut-2-enoic acid has a molecular weight of 393.43 g/mol, XLogP of 0.59, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide;(Z)-4-amino-4-oxobut-2-enoic acid is sourced from PubChem (CID 69385470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).