5-amino-4-bromo-2-methoxy-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide

C11H14BrN3O4S — CID 106181148

IUPAC5-amino-4-bromo-2-methoxy-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide
SMILESCOc1cc(Br)c(N)cc1S(=O)(=O)NC1CNC(=O)C1
InChIInChI=1S/C11H14BrN3O4S/c1-19-9-3-7(12)8(13)4-10(9)20(17,18)15-6-2-11(16)14-5-6/h3-4,6,15H,2,5,13H2,1H3,(H,14,16)
InChIKeyYNDVMVIGKOWRED-UHFFFAOYSA-N
MW364.22 g/mol
LogP0.21
Rot. Bonds4

About 5-amino-4-bromo-2-methoxy-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide

5-amino-4-bromo-2-methoxy-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide (PubChem CID 106181148) has the molecular formula C11H14BrN3O4S and a molecular weight of 364.22 g/mol. Its IUPAC name is 5-amino-4-bromo-2-methoxy-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-amino-4-bromo-2-methoxy-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide
PubChem CID106181148
Molecular FormulaC11H14BrN3O4S
Molecular Weight364.22 g/mol
Exact Mass362.99
IUPAC Name5-amino-4-bromo-2-methoxy-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide
SMILESCOc1cc(Br)c(N)cc1S(=O)(=O)NC1CNC(=O)C1
InChIInChI=1S/C11H14BrN3O4S/c1-19-9-3-7(12)8(13)4-10(9)20(17,18)15-6-2-11(16)14-5-6/h3-4,6,15H,2,5,13H2,1H3,(H,14,16)
InChIKeyYNDVMVIGKOWRED-UHFFFAOYSA-N
XLogP0.21
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.22
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-bromo-4-fluoro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide
CID 106180872
2-amino-5-bromo-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide
CID 114154854
5-amino-4-bromo-N-(2,2-dimethylcyclopropyl)-2-methoxybenzenesulfonamide
CID 81414164
5-amino-4-bromo-2-methoxy-N-(2,2,3,3-tetramethylcyclopropyl)benzenesulfonamide
CID 81397159
3-methoxy-4-[(5-oxopyrrolidin-3-yl)sulfamoyl]benzoic acid
CID 106185328
5-amino-4-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]-2-methoxybenzenesulfonamide
CID 107213517
5-amino-N-cyclobutyl-2-methoxy-4-methylbenzenesulfonamide
CID 79974645
2-bromo-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide
CID 104696900
5-amino-2,3-dimethyl-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide
CID 106181011
4-(2-amino-4,5-dimethoxyanilino)pyrrolidin-2-one
CID 114155142
5-bromo-2-methyl-N-(5-oxopyrrolidin-3-yl)thiophene-3-sulfonamide
CID 104696903
2-amino-4-fluoro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide
CID 114154874

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-bromo-2-methoxy-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide?
The IUPAC name of 5-amino-4-bromo-2-methoxy-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide (CID 106181148) is 5-amino-4-bromo-2-methoxy-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide.
What is the SMILES notation for 5-amino-4-bromo-2-methoxy-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide?
The canonical SMILES for 5-amino-4-bromo-2-methoxy-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide is COc1cc(Br)c(N)cc1S(=O)(=O)NC1CNC(=O)C1.
What is the InChIKey of 5-amino-4-bromo-2-methoxy-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide?
The InChIKey is YNDVMVIGKOWRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O4S/c1-19-9-3-7(12)8(13)4-10(9)20(17,18)15-6-2-11(16)14-5-6/h3-4,6,15H,2,5,13H2,1H3,(H,14,16).
What are the key properties of 5-amino-4-bromo-2-methoxy-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide?
5-amino-4-bromo-2-methoxy-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide has a molecular weight of 364.22 g/mol, XLogP of 0.21, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-bromo-2-methoxy-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide is sourced from PubChem (CID 106181148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).