5-benzyl-N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,3,4-trihydroxybenzamide

C30H29NO6S — CID 58626283

IUPAC5-benzyl-N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,3,4-trihydroxybenzamide
SMILESCC(C)(C)c1ccccc1S(=O)(=O)c1ccc(NC(=O)c2cc(Cc3ccccc3)c(O)c(O)c2O)cc1
InChIInChI=1S/C30H29NO6S/c1-30(2,3)24-11-7-8-12-25(24)38(36,37)22-15-13-21(14-16-22)31-29(35)23-18-20(26(32)28(34)27(23)33)17-19-9-5-4-6-10-19/h4-16,18,32-34H,17H2,1-3H3,(H,31,35)
InChIKeyDGTSKVCDKOPWPQ-UHFFFAOYSA-N
MW531.63 g/mol
LogP5.78
Rot. Bonds6

About 5-benzyl-N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,3,4-trihydroxybenzamide

5-benzyl-N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,3,4-trihydroxybenzamide (PubChem CID 58626283) has the molecular formula C30H29NO6S and a molecular weight of 531.63 g/mol. Its IUPAC name is 5-benzyl-N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,3,4-trihydroxybenzamide.

Molecular Properties

Compound Name5-benzyl-N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,3,4-trihydroxybenzamide
PubChem CID58626283
Molecular FormulaC30H29NO6S
Molecular Weight531.63 g/mol
Exact Mass531.17
IUPAC Name5-benzyl-N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,3,4-trihydroxybenzamide
SMILESCC(C)(C)c1ccccc1S(=O)(=O)c1ccc(NC(=O)c2cc(Cc3ccccc3)c(O)c(O)c2O)cc1
InChIInChI=1S/C30H29NO6S/c1-30(2,3)24-11-7-8-12-25(24)38(36,37)22-15-13-21(14-16-22)31-29(35)23-18-20(26(32)28(34)27(23)33)17-19-9-5-4-6-10-19/h4-16,18,32-34H,17H2,1-3H3,(H,31,35)
InChIKeyDGTSKVCDKOPWPQ-UHFFFAOYSA-N
XLogP5.78
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.63
LogP ≤ 55.78
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

N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,4-dihydroxy-3-methyl-5-[(2-propan-2-ylphenyl)methyl]benzamide
CID 155394666
N-[4-(2-tert-butylphenyl)sulfonylphenyl]-3-hydroxy-2,4-dimethoxy-5-[(2-propan-2-ylphenyl)methyl]benzamide
CID 143192321
N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,3-dihydroxy-5-naphthalen-2-ylbenzamide
CID 58626399
5-(4-benzylpiperidin-1-yl)sulfanyl-N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,3-dihydroxybenzamide
CID 143192254
5-benzyl-2,3,4-trihydroxybenzoic acid
CID 175212254
1-(4-azidosulfonylphenyl)-3-[(3-benzyl-5-tert-butyl-4-hydroxyphenyl)methyl]urea
CID 21428028
2,3,4-trihydroxy-N-[2-methyl-5-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]phenyl]-5-(2-phenylethyl)benzamide
CID 143192327
methyl 3-methyl-2-[[4-[[2,3,4-trihydroxy-5-[(2-propan-2-ylphenyl)methyl]benzoyl]amino]phenyl]sulfonylamino]butanoate
CID 58626377
N-[3-benzyl-4-(difluoromethoxy)phenyl]-2-methylsulfonylbenzamide
CID 24624799
2-benzyl-4,5-ditert-butylphenol
CID 21430785
2-chloro-N-(3,5-ditert-butyl-4-hydroxyphenyl)benzamide
CID 56697988
N-[2-chloro-5-(4-chlorophenyl)sulfonylphenyl]-2,3,4-trihydroxy-5-[(2-propan-2-ylphenyl)methyl]benzamide
CID 58626381

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,3,4-trihydroxybenzamide?
The IUPAC name of 5-benzyl-N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,3,4-trihydroxybenzamide (CID 58626283) is 5-benzyl-N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,3,4-trihydroxybenzamide.
What is the SMILES notation for 5-benzyl-N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,3,4-trihydroxybenzamide?
The canonical SMILES for 5-benzyl-N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,3,4-trihydroxybenzamide is CC(C)(C)c1ccccc1S(=O)(=O)c1ccc(NC(=O)c2cc(Cc3ccccc3)c(O)c(O)c2O)cc1.
What is the InChIKey of 5-benzyl-N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,3,4-trihydroxybenzamide?
The InChIKey is DGTSKVCDKOPWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO6S/c1-30(2,3)24-11-7-8-12-25(24)38(36,37)22-15-13-21(14-16-22)31-29(35)23-18-20(26(32)28(34)27(23)33)17-19-9-5-4-6-10-19/h4-16,18,32-34H,17H2,1-3H3,(H,31,35).
What are the key properties of 5-benzyl-N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,3,4-trihydroxybenzamide?
5-benzyl-N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,3,4-trihydroxybenzamide has a molecular weight of 531.63 g/mol, XLogP of 5.78, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,3,4-trihydroxybenzamide is sourced from PubChem (CID 58626283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).