3,4,5-trihydroxy-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide

C18H16N4O7S — CID 90479890

IUPAC3,4,5-trihydroxy-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide
SMILESCOc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc(O)c(O)c(O)c3)cc2)ncn1
InChIInChI=1S/C18H16N4O7S/c1-29-16-8-15(19-9-20-16)22-30(27,28)12-4-2-11(3-5-12)21-18(26)10-6-13(23)17(25)14(24)7-10/h2-9,23-25H,1H3,(H,21,26)(H,19,20,22)
InChIKeyCRARCJKCAHSSKY-UHFFFAOYSA-N
MW432.41 g/mol
LogP1.66
Rot. Bonds6

About 3,4,5-trihydroxy-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide

3,4,5-trihydroxy-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide (PubChem CID 90479890) has the molecular formula C18H16N4O7S and a molecular weight of 432.41 g/mol. Its IUPAC name is 3,4,5-trihydroxy-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide.

Molecular Properties

Compound Name3,4,5-trihydroxy-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide
PubChem CID90479890
Molecular FormulaC18H16N4O7S
Molecular Weight432.41 g/mol
Exact Mass432.07
IUPAC Name3,4,5-trihydroxy-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide
SMILESCOc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc(O)c(O)c(O)c3)cc2)ncn1
InChIInChI=1S/C18H16N4O7S/c1-29-16-8-15(19-9-20-16)22-30(27,28)12-4-2-11(3-5-12)21-18(26)10-6-13(23)17(25)14(24)7-10/h2-9,23-25H,1H3,(H,21,26)(H,19,20,22)
InChIKeyCRARCJKCAHSSKY-UHFFFAOYSA-N
XLogP1.66
TPSA170.97 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 51.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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

4-chloro-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide
CID 3917847
N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]-4-propoxybenzamide
CID 5165415
N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-3,5-dinitrobenzamide
CID 54783047
3-bromo-4-butoxy-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide
CID 54782897
4-iodo-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]-1-methylpyrazole-3-carboxamide
CID 1017818
N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2,2-dimethylpropanamide
CID 54783055
2-fluoro-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 25047127
N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]-2-phenoxyacetamide
CID 54782946
1-(3-chlorophenyl)-3-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]urea
CID 54782827
3-fluoro-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 25046587
2-butoxy-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide
CID 54782829
ethyl (E)-4-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]anilino]-4-oxobut-2-enoate
CID 54783018

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide?
The IUPAC name of 3,4,5-trihydroxy-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide (CID 90479890) is 3,4,5-trihydroxy-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide.
What is the SMILES notation for 3,4,5-trihydroxy-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide?
The canonical SMILES for 3,4,5-trihydroxy-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide is COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc(O)c(O)c(O)c3)cc2)ncn1.
What is the InChIKey of 3,4,5-trihydroxy-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide?
The InChIKey is CRARCJKCAHSSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O7S/c1-29-16-8-15(19-9-20-16)22-30(27,28)12-4-2-11(3-5-12)21-18(26)10-6-13(23)17(25)14(24)7-10/h2-9,23-25H,1H3,(H,21,26)(H,19,20,22).
What are the key properties of 3,4,5-trihydroxy-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide?
3,4,5-trihydroxy-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide has a molecular weight of 432.41 g/mol, XLogP of 1.66, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide is sourced from PubChem (CID 90479890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).