4-methyl-N-[2-(2,3,7-trihydroxy-6-oxoxanthen-9-yl)phenyl]benzenesulfonamide

C26H19NO7S — CID 71673882

IUPAC4-methyl-N-[2-(2,3,7-trihydroxy-6-oxoxanthen-9-yl)phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2-c2c3cc(O)c(=O)cc-3oc3cc(O)c(O)cc23)cc1
InChIInChI=1S/C26H19NO7S/c1-14-6-8-15(9-7-14)35(32,33)27-19-5-3-2-4-16(19)26-17-10-20(28)22(30)12-24(17)34-25-13-23(31)21(29)11-18(25)26/h2-13,27-30H,1H3
InChIKeyYYNGLDAZUWSQAB-UHFFFAOYSA-N
MW489.51 g/mol
LogP4.79
Rot. Bonds4

About 4-methyl-N-[2-(2,3,7-trihydroxy-6-oxoxanthen-9-yl)phenyl]benzenesulfonamide

4-methyl-N-[2-(2,3,7-trihydroxy-6-oxoxanthen-9-yl)phenyl]benzenesulfonamide (PubChem CID 71673882) has the molecular formula C26H19NO7S and a molecular weight of 489.51 g/mol. Its IUPAC name is 4-methyl-N-[2-(2,3,7-trihydroxy-6-oxoxanthen-9-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[2-(2,3,7-trihydroxy-6-oxoxanthen-9-yl)phenyl]benzenesulfonamide
PubChem CID71673882
Molecular FormulaC26H19NO7S
Molecular Weight489.51 g/mol
Exact Mass489.09
IUPAC Name4-methyl-N-[2-(2,3,7-trihydroxy-6-oxoxanthen-9-yl)phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2-c2c3cc(O)c(=O)cc-3oc3cc(O)c(O)cc23)cc1
InChIInChI=1S/C26H19NO7S/c1-14-6-8-15(9-7-14)35(32,33)27-19-5-3-2-4-16(19)26-17-10-20(28)22(30)12-24(17)34-25-13-23(31)21(29)11-18(25)26/h2-13,27-30H,1H3
InChIKeyYYNGLDAZUWSQAB-UHFFFAOYSA-N
XLogP4.79
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.51
LogP ≤ 54.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 1010988
sulfuric acid;2,6,7-trihydroxy-9-methylxanthen-3-one
CID 18530356
2,7-dihydroxy-9-(4-hydroxyphenyl)-6-oxoxanthen-3-olate
CID 137316141
9-(4-ethoxyphenyl)-2,6,7-trihydroxyxanthen-3-one
CID 2931798
N-[3-hydroxy-2-[(4-methylphenyl)sulfonylamino]phenyl]-4-methylbenzenesulfonamide
CID 70133555
4-chloro-N-[2-(2-methylphenyl)-4-oxochromen-6-yl]benzenesulfonamide
CID 18568820
4-methyl-N-[2-(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)phenyl]benzenesulfonamide
CID 101406239
N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-4-methylbenzenesulfonamide
CID 169371037
9-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,6,7-trihydroxyxanthen-3-one
CID 21215129
1,3-bis[2-[(4-methylphenyl)sulfonylamino]phenyl]urea
CID 170548847
N-(4,7-dimethyl-2-oxochromen-6-yl)-4-methylbenzenesulfonamide;ethane
CID 178026568
5-hydroxy-2-[2-[(4-methylphenyl)sulfonylamino]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135434247

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-(2,3,7-trihydroxy-6-oxoxanthen-9-yl)phenyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[2-(2,3,7-trihydroxy-6-oxoxanthen-9-yl)phenyl]benzenesulfonamide (CID 71673882) is 4-methyl-N-[2-(2,3,7-trihydroxy-6-oxoxanthen-9-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[2-(2,3,7-trihydroxy-6-oxoxanthen-9-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[2-(2,3,7-trihydroxy-6-oxoxanthen-9-yl)phenyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccccc2-c2c3cc(O)c(=O)cc-3oc3cc(O)c(O)cc23)cc1.
What is the InChIKey of 4-methyl-N-[2-(2,3,7-trihydroxy-6-oxoxanthen-9-yl)phenyl]benzenesulfonamide?
The InChIKey is YYNGLDAZUWSQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19NO7S/c1-14-6-8-15(9-7-14)35(32,33)27-19-5-3-2-4-16(19)26-17-10-20(28)22(30)12-24(17)34-25-13-23(31)21(29)11-18(25)26/h2-13,27-30H,1H3.
What are the key properties of 4-methyl-N-[2-(2,3,7-trihydroxy-6-oxoxanthen-9-yl)phenyl]benzenesulfonamide?
4-methyl-N-[2-(2,3,7-trihydroxy-6-oxoxanthen-9-yl)phenyl]benzenesulfonamide has a molecular weight of 489.51 g/mol, XLogP of 4.79, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-(2,3,7-trihydroxy-6-oxoxanthen-9-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 71673882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).