5-[2-(4-tert-butylphenyl)ethyl]-N-[2-chloro-3-(4-chlorophenyl)sulfonylphenyl]-2,3,4-trihydroxybenzamide

C31H29Cl2NO6S — CID 140502586

IUPAC5-[2-(4-tert-butylphenyl)ethyl]-N-[2-chloro-3-(4-chlorophenyl)sulfonylphenyl]-2,3,4-trihydroxybenzamide
SMILESCC(C)(C)c1ccc(CCc2cc(C(=O)Nc3cccc(S(=O)(=O)c4ccc(Cl)cc4)c3Cl)c(O)c(O)c2O)cc1
InChIInChI=1S/C31H29Cl2NO6S/c1-31(2,3)20-11-8-18(9-12-20)7-10-19-17-23(28(36)29(37)27(19)35)30(38)34-24-5-4-6-25(26(24)33)41(39,40)22-15-13-21(32)14-16-22/h4-6,8-9,11-17,35-37H,7,10H2,1-3H3,(H,34,38)
InChIKeyXPUHCQAYZFHSQO-UHFFFAOYSA-N
MW614.55 g/mol
LogP7.28
Rot. Bonds7

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

5-[2-(4-tert-butylphenyl)ethyl]-N-[2-chloro-3-(4-chlorophenyl)sulfonylphenyl]-2,3,4-trihydroxybenzamide (PubChem CID 140502586) has the molecular formula C31H29Cl2NO6S and a molecular weight of 614.55 g/mol. Its IUPAC name is 5-[2-(4-tert-butylphenyl)ethyl]-N-[2-chloro-3-(4-chlorophenyl)sulfonylphenyl]-2,3,4-trihydroxybenzamide.

Molecular Properties

Compound Name5-[2-(4-tert-butylphenyl)ethyl]-N-[2-chloro-3-(4-chlorophenyl)sulfonylphenyl]-2,3,4-trihydroxybenzamide
PubChem CID140502586
Molecular FormulaC31H29Cl2NO6S
Molecular Weight614.55 g/mol
Exact Mass613.11
IUPAC Name5-[2-(4-tert-butylphenyl)ethyl]-N-[2-chloro-3-(4-chlorophenyl)sulfonylphenyl]-2,3,4-trihydroxybenzamide
SMILESCC(C)(C)c1ccc(CCc2cc(C(=O)Nc3cccc(S(=O)(=O)c4ccc(Cl)cc4)c3Cl)c(O)c(O)c2O)cc1
InChIInChI=1S/C31H29Cl2NO6S/c1-31(2,3)20-11-8-18(9-12-20)7-10-19-17-23(28(36)29(37)27(19)35)30(38)34-24-5-4-6-25(26(24)33)41(39,40)22-15-13-21(32)14-16-22/h4-6,8-9,11-17,35-37H,7,10H2,1-3H3,(H,34,38)
InChIKeyXPUHCQAYZFHSQO-UHFFFAOYSA-N
XLogP7.28
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.55
LogP ≤ 57.28
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

5-benzyl-N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,3,4-trihydroxybenzamide
CID 58626283
N-[2-chloro-5-(4-chlorophenyl)sulfonylphenyl]-2,3,4-trihydroxy-5-[(2-propan-2-ylphenyl)methyl]benzamide
CID 58626381
N-[2-chloro-5-(4-chlorophenyl)sulfonylphenyl]-2,3,4-trihydroxybenzamide
CID 58626244
2-[[4-(4-chlorophenyl)sulfonylbenzoyl]amino]benzoate
CID 2252777
3-acetamido-N-[2-(4-chlorophenyl)ethyl]-4-(4-chlorophenyl)sulfonylbenzamide
CID 3451187
N-(3-chloro-2-methylphenyl)-2-fluoro-5-(2-phenylethylsulfamoyl)benzamide
CID 15994437
N-(2,3-dichlorophenyl)-2-(3,4-dihydroxyphenyl)acetamide
CID 113199172
3-(4-tert-butylphenyl)-N-(2-chlorophenyl)propanamide
CID 19221189
3-[[2-(4-chlorophenyl)acetyl]amino]-2-ethylbenzoate
CID 22306821
3-(4-tert-butylphenyl)-N-(4-chlorophenyl)propanamide
CID 19221191
2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-(2,3-dichlorophenyl)acetamide
CID 4609360
N-(2,3-dichlorophenyl)-2-fluoro-5-[(2-methoxyphenyl)methylsulfamoyl]benzamide
CID 3255952

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-tert-butylphenyl)ethyl]-N-[2-chloro-3-(4-chlorophenyl)sulfonylphenyl]-2,3,4-trihydroxybenzamide?
The IUPAC name of 5-[2-(4-tert-butylphenyl)ethyl]-N-[2-chloro-3-(4-chlorophenyl)sulfonylphenyl]-2,3,4-trihydroxybenzamide (CID 140502586) is 5-[2-(4-tert-butylphenyl)ethyl]-N-[2-chloro-3-(4-chlorophenyl)sulfonylphenyl]-2,3,4-trihydroxybenzamide.
What is the SMILES notation for 5-[2-(4-tert-butylphenyl)ethyl]-N-[2-chloro-3-(4-chlorophenyl)sulfonylphenyl]-2,3,4-trihydroxybenzamide?
The canonical SMILES for 5-[2-(4-tert-butylphenyl)ethyl]-N-[2-chloro-3-(4-chlorophenyl)sulfonylphenyl]-2,3,4-trihydroxybenzamide is CC(C)(C)c1ccc(CCc2cc(C(=O)Nc3cccc(S(=O)(=O)c4ccc(Cl)cc4)c3Cl)c(O)c(O)c2O)cc1.
What is the InChIKey of 5-[2-(4-tert-butylphenyl)ethyl]-N-[2-chloro-3-(4-chlorophenyl)sulfonylphenyl]-2,3,4-trihydroxybenzamide?
The InChIKey is XPUHCQAYZFHSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29Cl2NO6S/c1-31(2,3)20-11-8-18(9-12-20)7-10-19-17-23(28(36)29(37)27(19)35)30(38)34-24-5-4-6-25(26(24)33)41(39,40)22-15-13-21(32)14-16-22/h4-6,8-9,11-17,35-37H,7,10H2,1-3H3,(H,34,38).
What are the key properties of 5-[2-(4-tert-butylphenyl)ethyl]-N-[2-chloro-3-(4-chlorophenyl)sulfonylphenyl]-2,3,4-trihydroxybenzamide?
5-[2-(4-tert-butylphenyl)ethyl]-N-[2-chloro-3-(4-chlorophenyl)sulfonylphenyl]-2,3,4-trihydroxybenzamide has a molecular weight of 614.55 g/mol, XLogP of 7.28, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-tert-butylphenyl)ethyl]-N-[2-chloro-3-(4-chlorophenyl)sulfonylphenyl]-2,3,4-trihydroxybenzamide is sourced from PubChem (CID 140502586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).