1-(4-bromo-5-methoxy-2-nitrophenyl)-5-oxopyrrolidine-3-sulfonamide

C11H12BrN3O6S — CID 168717371

IUPAC1-(4-bromo-5-methoxy-2-nitrophenyl)-5-oxopyrrolidine-3-sulfonamide
SMILESCOc1cc(N2CC(S(N)(=O)=O)CC2=O)c([N+](=O)[O-])cc1Br
InChIInChI=1S/C11H12BrN3O6S/c1-21-10-4-8(9(15(17)18)3-7(10)12)14-5-6(2-11(14)16)22(13,19)20/h3-4,6H,2,5H2,1H3,(H2,13,19,20)
InChIKeyIHXRNXZPKLWPQW-UHFFFAOYSA-N
MW394.20 g/mol
LogP0.76
Rot. Bonds4

About 1-(4-bromo-5-methoxy-2-nitrophenyl)-5-oxopyrrolidine-3-sulfonamide

1-(4-bromo-5-methoxy-2-nitrophenyl)-5-oxopyrrolidine-3-sulfonamide (PubChem CID 168717371) has the molecular formula C11H12BrN3O6S and a molecular weight of 394.20 g/mol. Its IUPAC name is 1-(4-bromo-5-methoxy-2-nitrophenyl)-5-oxopyrrolidine-3-sulfonamide.

Molecular Properties

Compound Name1-(4-bromo-5-methoxy-2-nitrophenyl)-5-oxopyrrolidine-3-sulfonamide
PubChem CID168717371
Molecular FormulaC11H12BrN3O6S
Molecular Weight394.20 g/mol
Exact Mass392.96
IUPAC Name1-(4-bromo-5-methoxy-2-nitrophenyl)-5-oxopyrrolidine-3-sulfonamide
SMILESCOc1cc(N2CC(S(N)(=O)=O)CC2=O)c([N+](=O)[O-])cc1Br
InChIInChI=1S/C11H12BrN3O6S/c1-21-10-4-8(9(15(17)18)3-7(10)12)14-5-6(2-11(14)16)22(13,19)20/h3-4,6H,2,5H2,1H3,(H2,13,19,20)
InChIKeyIHXRNXZPKLWPQW-UHFFFAOYSA-N
XLogP0.76
TPSA132.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.20
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-amino-1-(4-bromo-5-methoxy-2-nitrophenyl)pyrrolidin-2-one
CID 168699533
1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717383
1-(4-bromo-2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717626
1-(4,5-dimethoxy-2-methylphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717594
1-(4-bromo-5-fluoro-2-methoxyphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717353
S-[[1-(4-bromo-5-methoxy-2-nitrophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666801
1-(5-chloro-2-methyl-4-nitrophenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717595
1-(4-bromo-5-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715261
1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717427
1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717358
1-(4-fluoro-2-methoxyphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717376
1-(4-methoxy-3-pyridinyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717451

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-5-methoxy-2-nitrophenyl)-5-oxopyrrolidine-3-sulfonamide?
The IUPAC name of 1-(4-bromo-5-methoxy-2-nitrophenyl)-5-oxopyrrolidine-3-sulfonamide (CID 168717371) is 1-(4-bromo-5-methoxy-2-nitrophenyl)-5-oxopyrrolidine-3-sulfonamide.
What is the SMILES notation for 1-(4-bromo-5-methoxy-2-nitrophenyl)-5-oxopyrrolidine-3-sulfonamide?
The canonical SMILES for 1-(4-bromo-5-methoxy-2-nitrophenyl)-5-oxopyrrolidine-3-sulfonamide is COc1cc(N2CC(S(N)(=O)=O)CC2=O)c([N+](=O)[O-])cc1Br.
What is the InChIKey of 1-(4-bromo-5-methoxy-2-nitrophenyl)-5-oxopyrrolidine-3-sulfonamide?
The InChIKey is IHXRNXZPKLWPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O6S/c1-21-10-4-8(9(15(17)18)3-7(10)12)14-5-6(2-11(14)16)22(13,19)20/h3-4,6H,2,5H2,1H3,(H2,13,19,20).
What are the key properties of 1-(4-bromo-5-methoxy-2-nitrophenyl)-5-oxopyrrolidine-3-sulfonamide?
1-(4-bromo-5-methoxy-2-nitrophenyl)-5-oxopyrrolidine-3-sulfonamide has a molecular weight of 394.20 g/mol, XLogP of 0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-5-methoxy-2-nitrophenyl)-5-oxopyrrolidine-3-sulfonamide is sourced from PubChem (CID 168717371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).