bis(4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide);bis(1-hydroxynaphthalene-2-carboxylic acid)

C46H44N8O10S2 — CID 139144524

IUPACbis(4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide);bis(1-hydroxynaphthalene-2-carboxylic acid)
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1.Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1.O=C(O)c1ccc2ccccc2c1O.O=C(O)c1ccc2ccccc2c1O
InChIInChI=1S/2C12H14N4O2S.2C11H8O3/c2*1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11;2*12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h2*3-7H,13H2,1-2H3,(H,14,15,16);2*1-6,12H,(H,13,14)
InChIKeyQURYXMBOFWEHAF-UHFFFAOYSA-N
MW933.04 g/mol
LogP7.44
Rot. Bonds8

About bis(4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide);bis(1-hydroxynaphthalene-2-carboxylic acid)

bis(4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide);bis(1-hydroxynaphthalene-2-carboxylic acid) (PubChem CID 139144524) has the molecular formula C46H44N8O10S2 and a molecular weight of 933.04 g/mol. Its IUPAC name is bis(4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide);bis(1-hydroxynaphthalene-2-carboxylic acid).

Molecular Properties

Compound Namebis(4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide);bis(1-hydroxynaphthalene-2-carboxylic acid)
PubChem CID139144524
Molecular FormulaC46H44N8O10S2
Molecular Weight933.04 g/mol
Exact Mass932.26
IUPAC Namebis(4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide);bis(1-hydroxynaphthalene-2-carboxylic acid)
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1.Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1.O=C(O)c1ccc2ccccc2c1O.O=C(O)c1ccc2ccccc2c1O
InChIInChI=1S/2C12H14N4O2S.2C11H8O3/c2*1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11;2*12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h2*3-7H,13H2,1-2H3,(H,14,15,16);2*1-6,12H,(H,13,14)
InChIKeyQURYXMBOFWEHAF-UHFFFAOYSA-N
XLogP7.44
TPSA311.00 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500933.04
LogP ≤ 57.44
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide);bis(1-hydroxynaphthalene-2-carboxylic acid)?
The IUPAC name of bis(4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide);bis(1-hydroxynaphthalene-2-carboxylic acid) (CID 139144524) is bis(4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide);bis(1-hydroxynaphthalene-2-carboxylic acid).
What is the SMILES notation for bis(4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide);bis(1-hydroxynaphthalene-2-carboxylic acid)?
The canonical SMILES for bis(4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide);bis(1-hydroxynaphthalene-2-carboxylic acid) is Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1.Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1.O=C(O)c1ccc2ccccc2c1O.O=C(O)c1ccc2ccccc2c1O.
What is the InChIKey of bis(4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide);bis(1-hydroxynaphthalene-2-carboxylic acid)?
The InChIKey is QURYXMBOFWEHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H14N4O2S.2C11H8O3/c2*1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11;2*12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h2*3-7H,13H2,1-2H3,(H,14,15,16);2*1-6,12H,(H,13,14).
What are the key properties of bis(4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide);bis(1-hydroxynaphthalene-2-carboxylic acid)?
bis(4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide);bis(1-hydroxynaphthalene-2-carboxylic acid) has a molecular weight of 933.04 g/mol, XLogP of 7.44, 8 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide);bis(1-hydroxynaphthalene-2-carboxylic acid) is sourced from PubChem (CID 139144524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).