N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,3-dihydroxy-5-naphthalen-2-ylbenzamide

C33H29NO5S — CID 58626399

IUPACN-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,3-dihydroxy-5-naphthalen-2-ylbenzamide
SMILESCC(C)(C)c1ccccc1S(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccc4ccccc4c3)cc(O)c2O)cc1
InChIInChI=1S/C33H29NO5S/c1-33(2,3)28-10-6-7-11-30(28)40(38,39)26-16-14-25(15-17-26)34-32(37)27-19-24(20-29(35)31(27)36)23-13-12-21-8-4-5-9-22(21)18-23/h4-20,35-36H,1-3H3,(H,34,37)
InChIKeyIOQWWMIMYMJWSR-UHFFFAOYSA-N
MW551.66 g/mol
LogP7.30
Rot. Bonds5

About N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,3-dihydroxy-5-naphthalen-2-ylbenzamide

N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,3-dihydroxy-5-naphthalen-2-ylbenzamide (PubChem CID 58626399) has the molecular formula C33H29NO5S and a molecular weight of 551.66 g/mol. Its IUPAC name is N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,3-dihydroxy-5-naphthalen-2-ylbenzamide.

Molecular Properties

Compound NameN-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,3-dihydroxy-5-naphthalen-2-ylbenzamide
PubChem CID58626399
Molecular FormulaC33H29NO5S
Molecular Weight551.66 g/mol
Exact Mass551.18
IUPAC NameN-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,3-dihydroxy-5-naphthalen-2-ylbenzamide
SMILESCC(C)(C)c1ccccc1S(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccc4ccccc4c3)cc(O)c2O)cc1
InChIInChI=1S/C33H29NO5S/c1-33(2,3)28-10-6-7-11-30(28)40(38,39)26-16-14-25(15-17-26)34-32(37)27-19-24(20-29(35)31(27)36)23-13-12-21-8-4-5-9-22(21)18-23/h4-20,35-36H,1-3H3,(H,34,37)
InChIKeyIOQWWMIMYMJWSR-UHFFFAOYSA-N
XLogP7.30
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.66
LogP ≤ 57.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

5-benzyl-N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,3,4-trihydroxybenzamide
CID 58626283
N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,4-dihydroxy-3-methyl-5-[(2-propan-2-ylphenyl)methyl]benzamide
CID 155394666
5-(4-benzylpiperidin-1-yl)sulfanyl-N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,3-dihydroxybenzamide
CID 143192254
N-[4-(2-tert-butylphenyl)sulfonylphenyl]-3-hydroxy-2,4-dimethoxy-5-[(2-propan-2-ylphenyl)methyl]benzamide
CID 143192321
1-hydroxy-N-(4-methylsulfonylphenyl)naphthalene-2-carboxamide
CID 59136445
4-(4-aminophenyl)sulfonylaniline;3-hydroxy-N-phenylnaphthalene-2-carboxamide
CID 70504923
N-(4-methylphenyl)-6-naphthalen-2-yl-2-oxo-1H-pyridine-3-carboxamide
CID 66497515
2-hydroxy-4-naphthalen-2-ylbenzoic acid
CID 53226801
N-[4-(2-fluorophenyl)sulfonylphenyl]acetamide
CID 70364757
2-chloro-N-(3,5-ditert-butyl-4-hydroxyphenyl)benzamide
CID 56697988
N-(4-tert-butylphenyl)-2-naphthalen-2-ylsulfonylacetamide
CID 4046357
4-fluoro-2-hydroxy-N-naphthalen-2-ylbenzamide
CID 107015197

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,3-dihydroxy-5-naphthalen-2-ylbenzamide?
The IUPAC name of N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,3-dihydroxy-5-naphthalen-2-ylbenzamide (CID 58626399) is N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,3-dihydroxy-5-naphthalen-2-ylbenzamide.
What is the SMILES notation for N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,3-dihydroxy-5-naphthalen-2-ylbenzamide?
The canonical SMILES for N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,3-dihydroxy-5-naphthalen-2-ylbenzamide is CC(C)(C)c1ccccc1S(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccc4ccccc4c3)cc(O)c2O)cc1.
What is the InChIKey of N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,3-dihydroxy-5-naphthalen-2-ylbenzamide?
The InChIKey is IOQWWMIMYMJWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29NO5S/c1-33(2,3)28-10-6-7-11-30(28)40(38,39)26-16-14-25(15-17-26)34-32(37)27-19-24(20-29(35)31(27)36)23-13-12-21-8-4-5-9-22(21)18-23/h4-20,35-36H,1-3H3,(H,34,37).
What are the key properties of N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,3-dihydroxy-5-naphthalen-2-ylbenzamide?
N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,3-dihydroxy-5-naphthalen-2-ylbenzamide has a molecular weight of 551.66 g/mol, XLogP of 7.30, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,3-dihydroxy-5-naphthalen-2-ylbenzamide is sourced from PubChem (CID 58626399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).