2,3,5-trimethyl-4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-N-propan-2-ylbenzamide

C25H33NO4S — CID 58145280

IUPAC2,3,5-trimethyl-4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-N-propan-2-ylbenzamide
SMILESCc1cc(C(=O)NC(C)C)c(C)c(C)c1CC(=O)c1ccc(CS(=O)(=O)C(C)C)cc1
InChIInChI=1S/C25H33NO4S/c1-15(2)26-25(28)23-12-17(5)22(18(6)19(23)7)13-24(27)21-10-8-20(9-11-21)14-31(29,30)16(3)4/h8-12,15-16H,13-14H2,1-7H3,(H,26,28)
InChIKeyGDHGBYUZPFVGIM-UHFFFAOYSA-N
MW443.61 g/mol
LogP4.50
Rot. Bonds8

About 2,3,5-trimethyl-4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-N-propan-2-ylbenzamide

2,3,5-trimethyl-4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-N-propan-2-ylbenzamide (PubChem CID 58145280) has the molecular formula C25H33NO4S and a molecular weight of 443.61 g/mol. Its IUPAC name is 2,3,5-trimethyl-4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name2,3,5-trimethyl-4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-N-propan-2-ylbenzamide
PubChem CID58145280
Molecular FormulaC25H33NO4S
Molecular Weight443.61 g/mol
Exact Mass443.21
IUPAC Name2,3,5-trimethyl-4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-N-propan-2-ylbenzamide
SMILESCc1cc(C(=O)NC(C)C)c(C)c(C)c1CC(=O)c1ccc(CS(=O)(=O)C(C)C)cc1
InChIInChI=1S/C25H33NO4S/c1-15(2)26-25(28)23-12-17(5)22(18(6)19(23)7)13-24(27)21-10-8-20(9-11-21)14-31(29,30)16(3)4/h8-12,15-16H,13-14H2,1-7H3,(H,26,28)
InChIKeyGDHGBYUZPFVGIM-UHFFFAOYSA-N
XLogP4.50
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.61
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-5-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-N-propan-2-ylbenzamide
CID 58145503
4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-N-propan-2-ylbenzenesulfonamide
CID 58143729
2-(4-tert-butylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
CID 58144991
2-(4,7-dimethyl-1,3-benzothiazol-6-yl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
CID 58145593
4-(methylsulfonylmethyl)-N-propan-2-ylbenzamide
CID 27648016
2-[4-(2,5-dihydropyrrol-1-yl)-2-methylphenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
CID 58145036
3-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 58145111
2-(3-cyclopentyloxyphenyl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
CID 58145169
N-[(2S)-3-methylbutan-2-yl]-4-[2-(2,4,6-trimethylphenyl)acetyl]benzamide
CID 101424780
2-cyclopropyl-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
CID 58145595
N-[4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]phenyl]cyclohexanecarboxamide
CID 58145128
2-cyclohexyl-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
CID 58145691

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trimethyl-4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-N-propan-2-ylbenzamide?
The IUPAC name of 2,3,5-trimethyl-4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-N-propan-2-ylbenzamide (CID 58145280) is 2,3,5-trimethyl-4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 2,3,5-trimethyl-4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-N-propan-2-ylbenzamide?
The canonical SMILES for 2,3,5-trimethyl-4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-N-propan-2-ylbenzamide is Cc1cc(C(=O)NC(C)C)c(C)c(C)c1CC(=O)c1ccc(CS(=O)(=O)C(C)C)cc1.
What is the InChIKey of 2,3,5-trimethyl-4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-N-propan-2-ylbenzamide?
The InChIKey is GDHGBYUZPFVGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO4S/c1-15(2)26-25(28)23-12-17(5)22(18(6)19(23)7)13-24(27)21-10-8-20(9-11-21)14-31(29,30)16(3)4/h8-12,15-16H,13-14H2,1-7H3,(H,26,28).
What are the key properties of 2,3,5-trimethyl-4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-N-propan-2-ylbenzamide?
2,3,5-trimethyl-4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-N-propan-2-ylbenzamide has a molecular weight of 443.61 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethyl-4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 58145280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).