4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide;benzoic acid

C19H20N4O4S — CID 69164440

IUPAC4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide;benzoic acid
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1.O=C(O)c1ccccc1
InChIInChI=1S/C12H14N4O2S.C7H6O2/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11;8-7(9)6-4-2-1-3-5-6/h3-7H,13H2,1-2H3,(H,14,15,16);1-5H,(H,8,9)
InChIKeyNYVHMSSXFQRODH-UHFFFAOYSA-N
MW400.46 g/mol
LogP2.86
Rot. Bonds4

About 4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide;benzoic acid

4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide;benzoic acid (PubChem CID 69164440) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is 4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide;benzoic acid.

Molecular Properties

Compound Name4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide;benzoic acid
PubChem CID69164440
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC Name4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide;benzoic acid
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1.O=C(O)c1ccccc1
InChIInChI=1S/C12H14N4O2S.C7H6O2/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11;8-7(9)6-4-2-1-3-5-6/h3-7H,13H2,1-2H3,(H,14,15,16);1-5H,(H,8,9)
InChIKeyNYVHMSSXFQRODH-UHFFFAOYSA-N
XLogP2.86
TPSA135.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide;benzoic acid?
The IUPAC name of 4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide;benzoic acid (CID 69164440) is 4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide;benzoic acid.
What is the SMILES notation for 4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide;benzoic acid?
The canonical SMILES for 4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide;benzoic acid is Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1.O=C(O)c1ccccc1.
What is the InChIKey of 4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide;benzoic acid?
The InChIKey is NYVHMSSXFQRODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S.C7H6O2/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11;8-7(9)6-4-2-1-3-5-6/h3-7H,13H2,1-2H3,(H,14,15,16);1-5H,(H,8,9).
What are the key properties of 4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide;benzoic acid?
4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide;benzoic acid has a molecular weight of 400.46 g/mol, XLogP of 2.86, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide;benzoic acid is sourced from PubChem (CID 69164440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).