2-[(4-bromophenyl)methylsulfonyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide

C17H15BrF3NO3S — CID 112826325

IUPAC2-[(4-bromophenyl)methylsulfonyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc(NC(=O)CS(=O)(=O)Cc2ccc(Br)cc2)cc1C(F)(F)F
InChIInChI=1S/C17H15BrF3NO3S/c1-11-2-7-14(8-15(11)17(19,20)21)22-16(23)10-26(24,25)9-12-3-5-13(18)6-4-12/h2-8H,9-10H2,1H3,(H,22,23)
InChIKeyLWRMROPUHYEVRM-UHFFFAOYSA-N
MW450.28 g/mol
LogP4.33
Rot. Bonds5

About 2-[(4-bromophenyl)methylsulfonyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide

2-[(4-bromophenyl)methylsulfonyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 112826325) has the molecular formula C17H15BrF3NO3S and a molecular weight of 450.28 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfonyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfonyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide
PubChem CID112826325
Molecular FormulaC17H15BrF3NO3S
Molecular Weight450.28 g/mol
Exact Mass448.99
IUPAC Name2-[(4-bromophenyl)methylsulfonyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc(NC(=O)CS(=O)(=O)Cc2ccc(Br)cc2)cc1C(F)(F)F
InChIInChI=1S/C17H15BrF3NO3S/c1-11-2-7-14(8-15(11)17(19,20)21)22-16(23)10-26(24,25)9-12-3-5-13(18)6-4-12/h2-8H,9-10H2,1H3,(H,22,23)
InChIKeyLWRMROPUHYEVRM-UHFFFAOYSA-N
XLogP4.33
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.28
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-[(4-bromophenyl)methylsulfonyl]acetyl]amino]-N-cyclopropyl-4-methylbenzamide
CID 112833756
2-(4-ethoxyphenyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide
CID 24583920
2-[(4-bromophenyl)methylsulfonyl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)acetamide
CID 75406107
2-(methylsulfamoyl)-N-[3-methyl-4-(trifluoromethyl)phenyl]acetamide
CID 122141465
2-(4-bromophenyl)-N-(3,4-dimethylphenyl)acetamide
CID 2268328
2-[(3-bromophenyl)methylsulfonyl]-N-(4-methylphenyl)acetamide
CID 7731168
N-(4-ethylphenyl)-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]acetamide
CID 86925892
2-[4-acetamido-2-(trifluoromethyl)anilino]-N-(4-bromophenyl)acetamide
CID 31418044
4-chloro-N-[4-methyl-3-(trifluoromethyl)phenyl]butanamide
CID 63308876
4-[[2-(3-methylanilino)-2-oxoethyl]sulfonylmethyl]benzoate
CID 7731412
[4-methyl-3-(trifluoromethyl)phenyl]urea
CID 60704273
3,3-dimethyl-N-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]butanamide
CID 60565767

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfonyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(4-bromophenyl)methylsulfonyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide (CID 112826325) is 2-[(4-bromophenyl)methylsulfonyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfonyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfonyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide is Cc1ccc(NC(=O)CS(=O)(=O)Cc2ccc(Br)cc2)cc1C(F)(F)F.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfonyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is LWRMROPUHYEVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrF3NO3S/c1-11-2-7-14(8-15(11)17(19,20)21)22-16(23)10-26(24,25)9-12-3-5-13(18)6-4-12/h2-8H,9-10H2,1H3,(H,22,23).
What are the key properties of 2-[(4-bromophenyl)methylsulfonyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide?
2-[(4-bromophenyl)methylsulfonyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 450.28 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylsulfonyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 112826325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).