[1-(4-bromo-2-chloro-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide

C11H11BrClN3O5S — CID 168682354

IUPAC[1-(4-bromo-2-chloro-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
SMILESNS(=O)(=O)CC1CC(=O)N(c2c(Cl)cc(Br)cc2[N+](=O)[O-])C1
InChIInChI=1S/C11H11BrClN3O5S/c12-7-2-8(13)11(9(3-7)16(18)19)15-4-6(1-10(15)17)5-22(14,20)21/h2-3,6H,1,4-5H2,(H2,14,20,21)
InChIKeyARIPTDFMKHZAQK-UHFFFAOYSA-N
MW412.65 g/mol
LogP1.65
Rot. Bonds4

About [1-(4-bromo-2-chloro-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide

[1-(4-bromo-2-chloro-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide (PubChem CID 168682354) has the molecular formula C11H11BrClN3O5S and a molecular weight of 412.65 g/mol. Its IUPAC name is [1-(4-bromo-2-chloro-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound Name[1-(4-bromo-2-chloro-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
PubChem CID168682354
Molecular FormulaC11H11BrClN3O5S
Molecular Weight412.65 g/mol
Exact Mass410.93
IUPAC Name[1-(4-bromo-2-chloro-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
SMILESNS(=O)(=O)CC1CC(=O)N(c2c(Cl)cc(Br)cc2[N+](=O)[O-])C1
InChIInChI=1S/C11H11BrClN3O5S/c12-7-2-8(13)11(9(3-7)16(18)19)15-4-6(1-10(15)17)5-22(14,20)21/h2-3,6H,1,4-5H2,(H2,14,20,21)
InChIKeyARIPTDFMKHZAQK-UHFFFAOYSA-N
XLogP1.65
TPSA123.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.65
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-(2-chloro-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682362
S-[[1-(4-bromo-2-chloro-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668029
[1-(4-bromo-2-fluoro-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676868
[1-(5-chloro-4-iodo-2-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682347
1-(4-bromo-2-chloro-6-nitrophenyl)-4-ethynylpyrrolidin-2-one
CID 168502036
[1-(2-bromo-4-chloro-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676870
[1-(6-chloro-3-nitro-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682809
3-nitro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168682248
[1-(4-chloro-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674046
[1-(4-bromo-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674045
[1-(4-bromo-5-chloro-2-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676858
4-amino-1-(4-bromo-2-methyl-6-nitrophenyl)pyrrolidin-2-one
CID 168699881

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromo-2-chloro-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of [1-(4-bromo-2-chloro-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide (CID 168682354) is [1-(4-bromo-2-chloro-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for [1-(4-bromo-2-chloro-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for [1-(4-bromo-2-chloro-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide is NS(=O)(=O)CC1CC(=O)N(c2c(Cl)cc(Br)cc2[N+](=O)[O-])C1.
What is the InChIKey of [1-(4-bromo-2-chloro-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide?
The InChIKey is ARIPTDFMKHZAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClN3O5S/c12-7-2-8(13)11(9(3-7)16(18)19)15-4-6(1-10(15)17)5-22(14,20)21/h2-3,6H,1,4-5H2,(H2,14,20,21).
What are the key properties of [1-(4-bromo-2-chloro-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide?
[1-(4-bromo-2-chloro-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide has a molecular weight of 412.65 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromo-2-chloro-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 168682354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).