N-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide

C33H34N2O4S2 — CID 99943082

IUPACN-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
SMILESCSc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)c2ccc(C)cc2)cc1
InChIInChI=1S/C33H34N2O4S2/c1-23-9-15-28(16-10-23)35(41(38,39)30-19-17-29(40-5)18-20-30)22-31(36)34-27-8-6-7-25(21-27)32(37)24-11-13-26(14-12-24)33(2,3)4/h6-21H,22H2,1-5H3,(H,34,36)
InChIKeyQBTFGXJCARXEEJ-UHFFFAOYSA-N
MW586.78 g/mol
LogP7.08
Rot. Bonds9

About N-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide

N-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide (PubChem CID 99943082) has the molecular formula C33H34N2O4S2 and a molecular weight of 586.78 g/mol. Its IUPAC name is N-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
PubChem CID99943082
Molecular FormulaC33H34N2O4S2
Molecular Weight586.78 g/mol
Exact Mass586.20
IUPAC NameN-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
SMILESCSc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)c2ccc(C)cc2)cc1
InChIInChI=1S/C33H34N2O4S2/c1-23-9-15-28(16-10-23)35(41(38,39)30-19-17-29(40-5)18-20-30)22-31(36)34-27-8-6-7-25(21-27)32(37)24-11-13-26(14-12-24)33(2,3)4/h6-21H,22H2,1-5H3,(H,34,36)
InChIKeyQBTFGXJCARXEEJ-UHFFFAOYSA-N
XLogP7.08
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.78
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43902281
N-[3-(4-tert-butylbenzoyl)phenyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 43902455
N-[3-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]amino]phenyl]-4-tert-butylbenzamide
CID 43901818
2-[N-(benzenesulfonyl)-2,5-dimethylanilino]-N-[3-(4-tert-butylbenzoyl)phenyl]acetamide
CID 43901838
4-tert-butyl-N-[3-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]phenyl]benzamide
CID 43902495
2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]-N-[3-(4-tert-butylbenzoyl)phenyl]acetamide
CID 43902069
N-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-chloro-N-methylsulfonylanilino)acetamide
CID 92672616
N-[3-(4-tert-butylbenzoyl)phenyl]-2-[N-(dimethylsulfamoyl)anilino]acetamide
CID 28633023
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 1075732
2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-(3-fluorophenyl)acetamide
CID 1320131
4-tert-butyl-N-[3-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]phenyl]benzamide
CID 43902609
N-[3-(4-tert-butylbenzoyl)phenyl]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide
CID 99949486

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide (CID 99943082) is N-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide is CSc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The InChIKey is QBTFGXJCARXEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O4S2/c1-23-9-15-28(16-10-23)35(41(38,39)30-19-17-29(40-5)18-20-30)22-31(36)34-27-8-6-7-25(21-27)32(37)24-11-13-26(14-12-24)33(2,3)4/h6-21H,22H2,1-5H3,(H,34,36).
What are the key properties of N-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
N-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide has a molecular weight of 586.78 g/mol, XLogP of 7.08, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 99943082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).