4-(4-bromophenyl)-N-(3-methylsulfonylphenyl)-4-oxobutanamide

C17H16BrNO4S — CID 27334715

IUPAC4-(4-bromophenyl)-N-(3-methylsulfonylphenyl)-4-oxobutanamide
SMILESCS(=O)(=O)c1cccc(NC(=O)CCC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C17H16BrNO4S/c1-24(22,23)15-4-2-3-14(11-15)19-17(21)10-9-16(20)12-5-7-13(18)8-6-12/h2-8,11H,9-10H2,1H3,(H,19,21)
InChIKeyGVEZPEDBMPXNJF-UHFFFAOYSA-N
MW410.29 g/mol
LogP3.45
Rot. Bonds6

About 4-(4-bromophenyl)-N-(3-methylsulfonylphenyl)-4-oxobutanamide

4-(4-bromophenyl)-N-(3-methylsulfonylphenyl)-4-oxobutanamide (PubChem CID 27334715) has the molecular formula C17H16BrNO4S and a molecular weight of 410.29 g/mol. Its IUPAC name is 4-(4-bromophenyl)-N-(3-methylsulfonylphenyl)-4-oxobutanamide.

Molecular Properties

Compound Name4-(4-bromophenyl)-N-(3-methylsulfonylphenyl)-4-oxobutanamide
PubChem CID27334715
Molecular FormulaC17H16BrNO4S
Molecular Weight410.29 g/mol
Exact Mass409.00
IUPAC Name4-(4-bromophenyl)-N-(3-methylsulfonylphenyl)-4-oxobutanamide
SMILESCS(=O)(=O)c1cccc(NC(=O)CCC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C17H16BrNO4S/c1-24(22,23)15-4-2-3-14(11-15)19-17(21)10-9-16(20)12-5-7-13(18)8-6-12/h2-8,11H,9-10H2,1H3,(H,19,21)
InChIKeyGVEZPEDBMPXNJF-UHFFFAOYSA-N
XLogP3.45
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.29
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-methylphenyl)-N-(3-methylsulfonylphenyl)-4-oxobutanamide
CID 27334790
N-(3-methylsulfonylphenyl)butanamide
CID 37391541
4-hydroxy-N-(3-methylsulfonylphenyl)butanamide
CID 79193203
N-(3-bromophenyl)-4-(4-ethylphenyl)-4-oxobutanamide
CID 24643347
N-(3-methylsulfonylphenyl)-3-(propan-2-ylamino)propanamide
CID 54862201
1-(4-bromophenyl)-N-(3-methylsulfonylphenyl)cyclopropane-1-carboxamide
CID 33159530
N-[3-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]phenyl]thiophene-2-carboxamide
CID 31515825
N-(3-methylphenyl)-4-oxo-4-phenylbutanamide
CID 7779680
methyl 4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]benzoate
CID 1347180
2-(ethylamino)-N-(3-methylsulfonylphenyl)acetamide
CID 60673121
(3-methylsulfonylphenyl)carbamothioic S-acid
CID 87640544
N-(3-acetamidophenyl)-4-oxo-4-phenylbutanamide
CID 17418766

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-N-(3-methylsulfonylphenyl)-4-oxobutanamide?
The IUPAC name of 4-(4-bromophenyl)-N-(3-methylsulfonylphenyl)-4-oxobutanamide (CID 27334715) is 4-(4-bromophenyl)-N-(3-methylsulfonylphenyl)-4-oxobutanamide.
What is the SMILES notation for 4-(4-bromophenyl)-N-(3-methylsulfonylphenyl)-4-oxobutanamide?
The canonical SMILES for 4-(4-bromophenyl)-N-(3-methylsulfonylphenyl)-4-oxobutanamide is CS(=O)(=O)c1cccc(NC(=O)CCC(=O)c2ccc(Br)cc2)c1.
What is the InChIKey of 4-(4-bromophenyl)-N-(3-methylsulfonylphenyl)-4-oxobutanamide?
The InChIKey is GVEZPEDBMPXNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO4S/c1-24(22,23)15-4-2-3-14(11-15)19-17(21)10-9-16(20)12-5-7-13(18)8-6-12/h2-8,11H,9-10H2,1H3,(H,19,21).
What are the key properties of 4-(4-bromophenyl)-N-(3-methylsulfonylphenyl)-4-oxobutanamide?
4-(4-bromophenyl)-N-(3-methylsulfonylphenyl)-4-oxobutanamide has a molecular weight of 410.29 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-N-(3-methylsulfonylphenyl)-4-oxobutanamide is sourced from PubChem (CID 27334715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).