2-[N-(benzenesulfonyl)-2,5-dimethylanilino]-N-[3-(4-tert-butylbenzoyl)phenyl]acetamide

C33H34N2O4S — CID 43901838

IUPAC2-[N-(benzenesulfonyl)-2,5-dimethylanilino]-N-[3-(4-tert-butylbenzoyl)phenyl]acetamide
SMILESCc1ccc(C)c(N(CC(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C33H34N2O4S/c1-23-14-15-24(2)30(20-23)35(40(38,39)29-12-7-6-8-13-29)22-31(36)34-28-11-9-10-26(21-28)32(37)25-16-18-27(19-17-25)33(3,4)5/h6-21H,22H2,1-5H3,(H,34,36)
InChIKeyDBUBAXMTYGZIFD-UHFFFAOYSA-N
MW554.71 g/mol
LogP6.67
Rot. Bonds8

About 2-[N-(benzenesulfonyl)-2,5-dimethylanilino]-N-[3-(4-tert-butylbenzoyl)phenyl]acetamide

2-[N-(benzenesulfonyl)-2,5-dimethylanilino]-N-[3-(4-tert-butylbenzoyl)phenyl]acetamide (PubChem CID 43901838) has the molecular formula C33H34N2O4S and a molecular weight of 554.71 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-2,5-dimethylanilino]-N-[3-(4-tert-butylbenzoyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-2,5-dimethylanilino]-N-[3-(4-tert-butylbenzoyl)phenyl]acetamide
PubChem CID43901838
Molecular FormulaC33H34N2O4S
Molecular Weight554.71 g/mol
Exact Mass554.22
IUPAC Name2-[N-(benzenesulfonyl)-2,5-dimethylanilino]-N-[3-(4-tert-butylbenzoyl)phenyl]acetamide
SMILESCc1ccc(C)c(N(CC(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C33H34N2O4S/c1-23-14-15-24(2)30(20-23)35(40(38,39)29-12-7-6-8-13-29)22-31(36)34-28-11-9-10-26(21-28)32(37)25-16-18-27(19-17-25)33(3,4)5/h6-21H,22H2,1-5H3,(H,34,36)
InChIKeyDBUBAXMTYGZIFD-UHFFFAOYSA-N
XLogP6.67
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.71
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]-N-[3-(4-tert-butylbenzoyl)phenyl]acetamide
CID 43902069
2-[N-(benzenesulfonyl)-2,5-dimethylanilino]-N-(3-methylphenyl)acetamide
CID 1372321
N-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43902281
N-[3-(4-tert-butylbenzoyl)phenyl]-2-(2-methyl-N-methylsulfonylanilino)acetamide
CID 30307573
N-[3-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]amino]phenyl]-4-tert-butylbenzamide
CID 43901818
2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-(3-methylphenyl)acetamide
CID 30170588
N-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 99943082
N-[3-(4-tert-butylbenzoyl)phenyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 43902455
N-[3-(4-tert-butylbenzoyl)phenyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetamide
CID 28572319
2-[N-(benzenesulfonyl)-2,5-dimethylanilino]-N-(4-phenylphenyl)acetamide
CID 30173912
N-[3-(4-tert-butylbenzoyl)phenyl]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide
CID 99949486
N-[3-(4-tert-butylbenzoyl)phenyl]-2-[N-(dimethylsulfamoyl)anilino]acetamide
CID 28633023

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-2,5-dimethylanilino]-N-[3-(4-tert-butylbenzoyl)phenyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-2,5-dimethylanilino]-N-[3-(4-tert-butylbenzoyl)phenyl]acetamide (CID 43901838) is 2-[N-(benzenesulfonyl)-2,5-dimethylanilino]-N-[3-(4-tert-butylbenzoyl)phenyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-2,5-dimethylanilino]-N-[3-(4-tert-butylbenzoyl)phenyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-2,5-dimethylanilino]-N-[3-(4-tert-butylbenzoyl)phenyl]acetamide is Cc1ccc(C)c(N(CC(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-2,5-dimethylanilino]-N-[3-(4-tert-butylbenzoyl)phenyl]acetamide?
The InChIKey is DBUBAXMTYGZIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O4S/c1-23-14-15-24(2)30(20-23)35(40(38,39)29-12-7-6-8-13-29)22-31(36)34-28-11-9-10-26(21-28)32(37)25-16-18-27(19-17-25)33(3,4)5/h6-21H,22H2,1-5H3,(H,34,36).
What are the key properties of 2-[N-(benzenesulfonyl)-2,5-dimethylanilino]-N-[3-(4-tert-butylbenzoyl)phenyl]acetamide?
2-[N-(benzenesulfonyl)-2,5-dimethylanilino]-N-[3-(4-tert-butylbenzoyl)phenyl]acetamide has a molecular weight of 554.71 g/mol, XLogP of 6.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-2,5-dimethylanilino]-N-[3-(4-tert-butylbenzoyl)phenyl]acetamide is sourced from PubChem (CID 43901838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).