2-[(4-bromophenyl)methylsulfonyl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)acetamide

C17H15BrN2O4S — CID 75406107

IUPAC2-[(4-bromophenyl)methylsulfonyl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)acetamide
SMILESO=C(CS(=O)(=O)Cc1ccc(Br)cc1)Nc1ccc2c(c1)C(=O)NC2
InChIInChI=1S/C17H15BrN2O4S/c18-13-4-1-11(2-5-13)9-25(23,24)10-16(21)20-14-6-3-12-8-19-17(22)15(12)7-14/h1-7H,8-10H2,(H,19,22)(H,20,21)
InChIKeyCENHVKGJHUCVBT-UHFFFAOYSA-N
MW423.29 g/mol
LogP2.25
Rot. Bonds5

About 2-[(4-bromophenyl)methylsulfonyl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)acetamide

2-[(4-bromophenyl)methylsulfonyl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)acetamide (PubChem CID 75406107) has the molecular formula C17H15BrN2O4S and a molecular weight of 423.29 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfonyl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)acetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfonyl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)acetamide
PubChem CID75406107
Molecular FormulaC17H15BrN2O4S
Molecular Weight423.29 g/mol
Exact Mass421.99
IUPAC Name2-[(4-bromophenyl)methylsulfonyl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)acetamide
SMILESO=C(CS(=O)(=O)Cc1ccc(Br)cc1)Nc1ccc2c(c1)C(=O)NC2
InChIInChI=1S/C17H15BrN2O4S/c18-13-4-1-11(2-5-13)9-25(23,24)10-16(21)20-14-6-3-12-8-19-17(22)15(12)7-14/h1-7H,8-10H2,(H,19,22)(H,20,21)
InChIKeyCENHVKGJHUCVBT-UHFFFAOYSA-N
XLogP2.25
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.29
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-bromophenyl)methylsulfonyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide
CID 112826325
2-[(4-bromophenyl)methylsulfonyl]-N-[3-[(4-fluorophenyl)methoxy]phenyl]acetamide
CID 112826367
2-[(4-chlorophenyl)methylsulfonyl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 17225278
6-bromo-2,3-dihydroisoindol-1-one
CID 22220919
3-(2-chlorophenyl)-N-(3-oxo-1,2-dihydroisoindol-5-yl)propanamide
CID 86872687
6-bromo-2,3-dihydroisoindol-1-one;cyclohexane
CID 168914120
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(3-oxo-1,2-dihydroisoindol-5-yl)propanamide
CID 86872777
2-[2-(4-bromoanilino)-2-oxoethyl]sulfonylacetic acid
CID 24695260
2-(3-methylphenoxy)-N-(3-oxo-1,2-dihydroisoindol-5-yl)acetamide
CID 86872676
2-(4-ethoxyphenyl)-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)acetamide
CID 90524772
2-methylsulfonyl-N-(3-oxo-1,2-dihydroisoindol-5-yl)benzamide
CID 86872690
N-(4-ethylphenyl)-2-[(4-fluorophenyl)methylsulfonyl]acetamide
CID 7731180

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfonyl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)acetamide?
The IUPAC name of 2-[(4-bromophenyl)methylsulfonyl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)acetamide (CID 75406107) is 2-[(4-bromophenyl)methylsulfonyl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)acetamide.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfonyl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)acetamide?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfonyl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)acetamide is O=C(CS(=O)(=O)Cc1ccc(Br)cc1)Nc1ccc2c(c1)C(=O)NC2.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfonyl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)acetamide?
The InChIKey is CENHVKGJHUCVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O4S/c18-13-4-1-11(2-5-13)9-25(23,24)10-16(21)20-14-6-3-12-8-19-17(22)15(12)7-14/h1-7H,8-10H2,(H,19,22)(H,20,21).
What are the key properties of 2-[(4-bromophenyl)methylsulfonyl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)acetamide?
2-[(4-bromophenyl)methylsulfonyl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)acetamide has a molecular weight of 423.29 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylsulfonyl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)acetamide is sourced from PubChem (CID 75406107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).