[1-(2-acetyl-4-bromophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide

C13H15BrN2O4S — CID 168680717

IUPAC[1-(2-acetyl-4-bromophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
SMILESCC(=O)c1cc(Br)ccc1N1CC(CS(N)(=O)=O)CC1=O
InChIInChI=1S/C13H15BrN2O4S/c1-8(17)11-5-10(14)2-3-12(11)16-6-9(4-13(16)18)7-21(15,19)20/h2-3,5,9H,4,6-7H2,1H3,(H2,15,19,20)
InChIKeySTIIHVCURABSNJ-UHFFFAOYSA-N
MW375.24 g/mol
LogP1.29
Rot. Bonds4

About [1-(2-acetyl-4-bromophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide

[1-(2-acetyl-4-bromophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide (PubChem CID 168680717) has the molecular formula C13H15BrN2O4S and a molecular weight of 375.24 g/mol. Its IUPAC name is [1-(2-acetyl-4-bromophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound Name[1-(2-acetyl-4-bromophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
PubChem CID168680717
Molecular FormulaC13H15BrN2O4S
Molecular Weight375.24 g/mol
Exact Mass373.99
IUPAC Name[1-(2-acetyl-4-bromophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
SMILESCC(=O)c1cc(Br)ccc1N1CC(CS(N)(=O)=O)CC1=O
InChIInChI=1S/C13H15BrN2O4S/c1-8(17)11-5-10(14)2-3-12(11)16-6-9(4-13(16)18)7-21(15,19)20/h2-3,5,9H,4,6-7H2,1H3,(H2,15,19,20)
InChIKeySTIIHVCURABSNJ-UHFFFAOYSA-N
XLogP1.29
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.24
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-1-(4-bromophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 97297929
5-bromo-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoic acid
CID 168663637
4,5-difluoro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168682235
[1-(4-amino-2-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681397
ethyl 5-bromo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168669823
[1-(2-bromo-4-iodophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682704
3-amino-4-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzenesulfonic acid
CID 168682719
4-methoxy-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168681151
[1-(4-chloro-2-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682685
1-(2-acetyl-4-chlorophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168507046
[1-(5-chloro-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682419
1-(4-bromo-2-hydroxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671653

Frequently Asked Questions

What is the IUPAC name of [1-(2-acetyl-4-bromophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of [1-(2-acetyl-4-bromophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide (CID 168680717) is [1-(2-acetyl-4-bromophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for [1-(2-acetyl-4-bromophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for [1-(2-acetyl-4-bromophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide is CC(=O)c1cc(Br)ccc1N1CC(CS(N)(=O)=O)CC1=O.
What is the InChIKey of [1-(2-acetyl-4-bromophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide?
The InChIKey is STIIHVCURABSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O4S/c1-8(17)11-5-10(14)2-3-12(11)16-6-9(4-13(16)18)7-21(15,19)20/h2-3,5,9H,4,6-7H2,1H3,(H2,15,19,20).
What are the key properties of [1-(2-acetyl-4-bromophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide?
[1-(2-acetyl-4-bromophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide has a molecular weight of 375.24 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-acetyl-4-bromophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 168680717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).