N-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]-3,4-dihydroxybenzenesulfonamide

C18H17N3O6S — CID 143109392

IUPACN-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]-3,4-dihydroxybenzenesulfonamide
SMILESCOc1cc(OC)nc(-c2ccc(NS(=O)(=O)c3ccc(O)c(O)c3)cc2)n1
InChIInChI=1S/C18H17N3O6S/c1-26-16-10-17(27-2)20-18(19-16)11-3-5-12(6-4-11)21-28(24,25)13-7-8-14(22)15(23)9-13/h3-10,21-23H,1-2H3
InChIKeyGHASORWNYUZPMW-UHFFFAOYSA-N
MW403.42 g/mol
LogP2.37
Rot. Bonds6

About N-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]-3,4-dihydroxybenzenesulfonamide

N-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]-3,4-dihydroxybenzenesulfonamide (PubChem CID 143109392) has the molecular formula C18H17N3O6S and a molecular weight of 403.42 g/mol. Its IUPAC name is N-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]-3,4-dihydroxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]-3,4-dihydroxybenzenesulfonamide
PubChem CID143109392
Molecular FormulaC18H17N3O6S
Molecular Weight403.42 g/mol
Exact Mass403.08
IUPAC NameN-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]-3,4-dihydroxybenzenesulfonamide
SMILESCOc1cc(OC)nc(-c2ccc(NS(=O)(=O)c3ccc(O)c(O)c3)cc2)n1
InChIInChI=1S/C18H17N3O6S/c1-26-16-10-17(27-2)20-18(19-16)11-3-5-12(6-4-11)21-28(24,25)13-7-8-14(22)15(23)9-13/h3-10,21-23H,1-2H3
InChIKeyGHASORWNYUZPMW-UHFFFAOYSA-N
XLogP2.37
TPSA130.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N'-[2-hydroxy-4-[(4-methoxyphenyl)sulfamoyl]phenyl]-N-(4-methoxyphenyl)oxamide
CID 20969932
4-tert-butyl-N-[4-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]phenyl]benzenesulfonamide
CID 4126929
N-(2,6-dimethoxypyrimidin-4-yl)-4-(ethylsulfonylamino)benzenesulfonamide
CID 22203987
2-hydroxy-5-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 2133740
N-[4-[[4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]phenyl]sulfamoyl]phenyl]acetamide
CID 42474727
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 135852564
5-[[4-[(3-carboxy-4-hydroxyphenyl)sulfonylamino]phenyl]sulfamoyl]-2-hydroxybenzoic acid
CID 25046771
3-hydroxy-N-(6-methoxy-3-pyridinyl)benzenesulfonamide
CID 81259188
3-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid
CID 2414183
N-[4-(6-methoxypyridazin-3-yl)phenyl]-2-methyl-1,3-benzothiazole-6-sulfonamide
CID 7553647
(2S)-N-[2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]phenyl]-2-methylbutanamide
CID 25335054
4-hydroxy-N-(4-methoxy-6-methylpyrimidin-2-yl)benzenesulfonamide
CID 107601659

Frequently Asked Questions

What is the IUPAC name of N-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]-3,4-dihydroxybenzenesulfonamide?
The IUPAC name of N-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]-3,4-dihydroxybenzenesulfonamide (CID 143109392) is N-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]-3,4-dihydroxybenzenesulfonamide.
What is the SMILES notation for N-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]-3,4-dihydroxybenzenesulfonamide?
The canonical SMILES for N-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]-3,4-dihydroxybenzenesulfonamide is COc1cc(OC)nc(-c2ccc(NS(=O)(=O)c3ccc(O)c(O)c3)cc2)n1.
What is the InChIKey of N-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]-3,4-dihydroxybenzenesulfonamide?
The InChIKey is GHASORWNYUZPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O6S/c1-26-16-10-17(27-2)20-18(19-16)11-3-5-12(6-4-11)21-28(24,25)13-7-8-14(22)15(23)9-13/h3-10,21-23H,1-2H3.
What are the key properties of N-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]-3,4-dihydroxybenzenesulfonamide?
N-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]-3,4-dihydroxybenzenesulfonamide has a molecular weight of 403.42 g/mol, XLogP of 2.37, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]-3,4-dihydroxybenzenesulfonamide is sourced from PubChem (CID 143109392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).