N-(5,5-dioxodibenzothiophen-3-yl)-2,3,4-trihydroxy-5-[(2-propan-2-ylphenyl)methyl]benzamide

C29H25NO6S — CID 58626428

IUPACN-(5,5-dioxodibenzothiophen-3-yl)-2,3,4-trihydroxy-5-[(2-propan-2-ylphenyl)methyl]benzamide
SMILESCC(C)c1ccccc1Cc1cc(C(=O)Nc2ccc3c(c2)S(=O)(=O)c2ccccc2-3)c(O)c(O)c1O
InChIInChI=1S/C29H25NO6S/c1-16(2)20-8-4-3-7-17(20)13-18-14-23(27(32)28(33)26(18)31)29(34)30-19-11-12-22-21-9-5-6-10-24(21)37(35,36)25(22)15-19/h3-12,14-16,31-33H,13H2,1-2H3,(H,30,34)
InChIKeyCZZSOVDBGQETRN-UHFFFAOYSA-N
MW515.59 g/mol
LogP5.58
Rot. Bonds5

About N-(5,5-dioxodibenzothiophen-3-yl)-2,3,4-trihydroxy-5-[(2-propan-2-ylphenyl)methyl]benzamide

N-(5,5-dioxodibenzothiophen-3-yl)-2,3,4-trihydroxy-5-[(2-propan-2-ylphenyl)methyl]benzamide (PubChem CID 58626428) has the molecular formula C29H25NO6S and a molecular weight of 515.59 g/mol. Its IUPAC name is N-(5,5-dioxodibenzothiophen-3-yl)-2,3,4-trihydroxy-5-[(2-propan-2-ylphenyl)methyl]benzamide.

Molecular Properties

Compound NameN-(5,5-dioxodibenzothiophen-3-yl)-2,3,4-trihydroxy-5-[(2-propan-2-ylphenyl)methyl]benzamide
PubChem CID58626428
Molecular FormulaC29H25NO6S
Molecular Weight515.59 g/mol
Exact Mass515.14
IUPAC NameN-(5,5-dioxodibenzothiophen-3-yl)-2,3,4-trihydroxy-5-[(2-propan-2-ylphenyl)methyl]benzamide
SMILESCC(C)c1ccccc1Cc1cc(C(=O)Nc2ccc3c(c2)S(=O)(=O)c2ccccc2-3)c(O)c(O)c1O
InChIInChI=1S/C29H25NO6S/c1-16(2)20-8-4-3-7-17(20)13-18-14-23(27(32)28(33)26(18)31)29(34)30-19-11-12-22-21-9-5-6-10-24(21)37(35,36)25(22)15-19/h3-12,14-16,31-33H,13H2,1-2H3,(H,30,34)
InChIKeyCZZSOVDBGQETRN-UHFFFAOYSA-N
XLogP5.58
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.59
LogP ≤ 55.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

methyl 3-methyl-2-[[4-[[2,3,4-trihydroxy-5-[(2-propan-2-ylphenyl)methyl]benzoyl]amino]phenyl]sulfonylamino]butanoate
CID 58626377
N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,4-dihydroxy-3-methyl-5-[(2-propan-2-ylphenyl)methyl]benzamide
CID 155394666
N-[2-chloro-5-(4-chlorophenyl)sulfonylphenyl]-2,3,4-trihydroxy-5-[(2-propan-2-ylphenyl)methyl]benzamide
CID 58626381
N-[4-(2-tert-butylphenyl)sulfonylphenyl]-3-hydroxy-2,4-dimethoxy-5-[(2-propan-2-ylphenyl)methyl]benzamide
CID 143192321
1-propan-2-yl-2-[(2-propan-2-ylphenyl)methyl]benzene
CID 15068594
3-methyl-6-[(2-propan-2-ylphenyl)methyl]benzene-1,2-diol
CID 143192297
N-(4-acetylphenyl)-9,10,10-trioxothioxanthene-3-carboxamide
CID 7945387
N-[4-(cyanomethyl)phenyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide
CID 5303014
5-benzyl-N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,3,4-trihydroxybenzamide
CID 58626283
3-hydroxy-N-(4-methoxyphenyl)-1,1-dioxo-1-benzothiophene-2-carboxamide
CID 54679471
6-methyl-5,5-dioxo-N-(4-propan-2-ylphenyl)benzo[c][1,2]benzothiazine-9-carboxamide
CID 46368417
2-nitro-N-[8-[(2-nitrobenzoyl)amino]-5,5-dioxodibenzothiophen-2-yl]benzamide
CID 2179848

Frequently Asked Questions

What is the IUPAC name of N-(5,5-dioxodibenzothiophen-3-yl)-2,3,4-trihydroxy-5-[(2-propan-2-ylphenyl)methyl]benzamide?
The IUPAC name of N-(5,5-dioxodibenzothiophen-3-yl)-2,3,4-trihydroxy-5-[(2-propan-2-ylphenyl)methyl]benzamide (CID 58626428) is N-(5,5-dioxodibenzothiophen-3-yl)-2,3,4-trihydroxy-5-[(2-propan-2-ylphenyl)methyl]benzamide.
What is the SMILES notation for N-(5,5-dioxodibenzothiophen-3-yl)-2,3,4-trihydroxy-5-[(2-propan-2-ylphenyl)methyl]benzamide?
The canonical SMILES for N-(5,5-dioxodibenzothiophen-3-yl)-2,3,4-trihydroxy-5-[(2-propan-2-ylphenyl)methyl]benzamide is CC(C)c1ccccc1Cc1cc(C(=O)Nc2ccc3c(c2)S(=O)(=O)c2ccccc2-3)c(O)c(O)c1O.
What is the InChIKey of N-(5,5-dioxodibenzothiophen-3-yl)-2,3,4-trihydroxy-5-[(2-propan-2-ylphenyl)methyl]benzamide?
The InChIKey is CZZSOVDBGQETRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO6S/c1-16(2)20-8-4-3-7-17(20)13-18-14-23(27(32)28(33)26(18)31)29(34)30-19-11-12-22-21-9-5-6-10-24(21)37(35,36)25(22)15-19/h3-12,14-16,31-33H,13H2,1-2H3,(H,30,34).
What are the key properties of N-(5,5-dioxodibenzothiophen-3-yl)-2,3,4-trihydroxy-5-[(2-propan-2-ylphenyl)methyl]benzamide?
N-(5,5-dioxodibenzothiophen-3-yl)-2,3,4-trihydroxy-5-[(2-propan-2-ylphenyl)methyl]benzamide has a molecular weight of 515.59 g/mol, XLogP of 5.58, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,5-dioxodibenzothiophen-3-yl)-2,3,4-trihydroxy-5-[(2-propan-2-ylphenyl)methyl]benzamide is sourced from PubChem (CID 58626428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).