4-aminobenzenesulfonamide;4-amino-N-(6-methoxypyrimidin-4-yl)benzenesulfonamide

C17H20N6O5S2 — CID 174885435

IUPAC4-aminobenzenesulfonamide;4-amino-N-(6-methoxypyrimidin-4-yl)benzenesulfonamide
SMILESCOc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1.Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C11H12N4O3S.C6H8N2O2S/c1-18-11-6-10(13-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9;7-5-1-3-6(4-2-5)11(8,9)10/h2-7H,12H2,1H3,(H,13,14,15);1-4H,7H2,(H2,8,9,10)
InChIKeyOKDWCGXWCYNRAK-UHFFFAOYSA-N
MW452.52 g/mol
LogP0.78
Rot. Bonds5

About 4-aminobenzenesulfonamide;4-amino-N-(6-methoxypyrimidin-4-yl)benzenesulfonamide

4-aminobenzenesulfonamide;4-amino-N-(6-methoxypyrimidin-4-yl)benzenesulfonamide (PubChem CID 174885435) has the molecular formula C17H20N6O5S2 and a molecular weight of 452.52 g/mol. Its IUPAC name is 4-aminobenzenesulfonamide;4-amino-N-(6-methoxypyrimidin-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-aminobenzenesulfonamide;4-amino-N-(6-methoxypyrimidin-4-yl)benzenesulfonamide
PubChem CID174885435
Molecular FormulaC17H20N6O5S2
Molecular Weight452.52 g/mol
Exact Mass452.09
IUPAC Name4-aminobenzenesulfonamide;4-amino-N-(6-methoxypyrimidin-4-yl)benzenesulfonamide
SMILESCOc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1.Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C11H12N4O3S.C6H8N2O2S/c1-18-11-6-10(13-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9;7-5-1-3-6(4-2-5)11(8,9)10/h2-7H,12H2,1H3,(H,13,14,15);1-4H,7H2,(H2,8,9,10)
InChIKeyOKDWCGXWCYNRAK-UHFFFAOYSA-N
XLogP0.78
TPSA193.38 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(Z,3E)-N-[(cyanoselanyl)[(Z,Z)-[(3E)-3-(N-hydroxyimino)butan-2-ylidene]-oxo-$l^{5}-azanylidene]cobaltio]-3-(N-hydroxyimino)but-2-imine oxide; 4-amino-N-(6-methoxypyrimidin-4-yl)benzene-1-sulfonamide
CID 135959348
4-amino-N-(6-chloropyrimidin-4-yl)benzenesulfonamide
CID 20781945
4-amino-N-(6-methoxypyrimidin-4-yl)benzenesulfonamide;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 3082510
3,4,5-trihydroxy-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide
CID 90479890
ethyl (E)-4-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]anilino]-4-oxobut-2-enoate
CID 54783018
4-chloro-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide
CID 3917847
N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2,2-dimethylpropanamide
CID 54783055
1-ethyl-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]pyrazole-4-sulfonamide
CID 22204073
4-amino-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide;4-amino-N-pyrimidin-2-ylbenzenesulfonamide;silver
CID 118386705
1-(3-chlorophenyl)-3-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]urea
CID 54782827
N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]-2-phenoxyacetamide
CID 54782946
N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]-2-(4-propan-2-ylphenoxy)propanamide
CID 54782884

Frequently Asked Questions

What is the IUPAC name of 4-aminobenzenesulfonamide;4-amino-N-(6-methoxypyrimidin-4-yl)benzenesulfonamide?
The IUPAC name of 4-aminobenzenesulfonamide;4-amino-N-(6-methoxypyrimidin-4-yl)benzenesulfonamide (CID 174885435) is 4-aminobenzenesulfonamide;4-amino-N-(6-methoxypyrimidin-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-aminobenzenesulfonamide;4-amino-N-(6-methoxypyrimidin-4-yl)benzenesulfonamide?
The canonical SMILES for 4-aminobenzenesulfonamide;4-amino-N-(6-methoxypyrimidin-4-yl)benzenesulfonamide is COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1.Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-aminobenzenesulfonamide;4-amino-N-(6-methoxypyrimidin-4-yl)benzenesulfonamide?
The InChIKey is OKDWCGXWCYNRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3S.C6H8N2O2S/c1-18-11-6-10(13-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9;7-5-1-3-6(4-2-5)11(8,9)10/h2-7H,12H2,1H3,(H,13,14,15);1-4H,7H2,(H2,8,9,10).
What are the key properties of 4-aminobenzenesulfonamide;4-amino-N-(6-methoxypyrimidin-4-yl)benzenesulfonamide?
4-aminobenzenesulfonamide;4-amino-N-(6-methoxypyrimidin-4-yl)benzenesulfonamide has a molecular weight of 452.52 g/mol, XLogP of 0.78, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobenzenesulfonamide;4-amino-N-(6-methoxypyrimidin-4-yl)benzenesulfonamide is sourced from PubChem (CID 174885435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).