[1-(2-bromo-4-iodophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide

C11H12BrIN2O3S — CID 168682704

IUPAC[1-(2-bromo-4-iodophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
SMILESNS(=O)(=O)CC1CC(=O)N(c2ccc(I)cc2Br)C1
InChIInChI=1S/C11H12BrIN2O3S/c12-9-4-8(13)1-2-10(9)15-5-7(3-11(15)16)6-19(14,17)18/h1-2,4,7H,3,5-6H2,(H2,14,17,18)
InChIKeyMWIWOYUXNHBOPZ-UHFFFAOYSA-N
MW459.10 g/mol
LogP1.70
Rot. Bonds3

About [1-(2-bromo-4-iodophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide

[1-(2-bromo-4-iodophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide (PubChem CID 168682704) has the molecular formula C11H12BrIN2O3S and a molecular weight of 459.10 g/mol. Its IUPAC name is [1-(2-bromo-4-iodophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound Name[1-(2-bromo-4-iodophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
PubChem CID168682704
Molecular FormulaC11H12BrIN2O3S
Molecular Weight459.10 g/mol
Exact Mass457.88
IUPAC Name[1-(2-bromo-4-iodophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
SMILESNS(=O)(=O)CC1CC(=O)N(c2ccc(I)cc2Br)C1
InChIInChI=1S/C11H12BrIN2O3S/c12-9-4-8(13)1-2-10(9)15-5-7(3-11(15)16)6-19(14,17)18/h1-2,4,7H,3,5-6H2,(H2,14,17,18)
InChIKeyMWIWOYUXNHBOPZ-UHFFFAOYSA-N
XLogP1.70
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.10
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromo-4-iodophenyl)-4-hydroxypyrrolidin-2-one
CID 168703521
4-(azidomethyl)-1-(2-bromo-4-iodophenyl)pyrrolidin-2-one
CID 168657954
1-(2-bromo-4-iodophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715621
[1-(2-chloro-4-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682696
[1-(4-chloro-2-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682685
[1-(4,5-difluoro-2-iodophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682389
[1-(4-amino-2-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681397
[1-(2-amino-4-bromo-5-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682321
[1-(5-chloro-2-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682417
[(3R)-1-(4-bromophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 97297929
3-amino-4-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzenesulfonic acid
CID 168682719
[1-(2-acetyl-4-bromophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168680717

Frequently Asked Questions

What is the IUPAC name of [1-(2-bromo-4-iodophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of [1-(2-bromo-4-iodophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide (CID 168682704) is [1-(2-bromo-4-iodophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for [1-(2-bromo-4-iodophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for [1-(2-bromo-4-iodophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide is NS(=O)(=O)CC1CC(=O)N(c2ccc(I)cc2Br)C1.
What is the InChIKey of [1-(2-bromo-4-iodophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide?
The InChIKey is MWIWOYUXNHBOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrIN2O3S/c12-9-4-8(13)1-2-10(9)15-5-7(3-11(15)16)6-19(14,17)18/h1-2,4,7H,3,5-6H2,(H2,14,17,18).
What are the key properties of [1-(2-bromo-4-iodophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide?
[1-(2-bromo-4-iodophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide has a molecular weight of 459.10 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-bromo-4-iodophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 168682704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).