4-[(5-bromo-2-nitrophenyl)sulfonylamino]butanoic acid

C10H11BrN2O6S — CID 61063298

IUPAC4-[(5-bromo-2-nitrophenyl)sulfonylamino]butanoic acid
SMILESO=C(O)CCCNS(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H11BrN2O6S/c11-7-3-4-8(13(16)17)9(6-7)20(18,19)12-5-1-2-10(14)15/h3-4,6,12H,1-2,5H2,(H,14,15)
InChIKeyKXLPQNFGDIOWRC-UHFFFAOYSA-N
MW367.18 g/mol
LogP1.50
Rot. Bonds7

About 4-[(5-bromo-2-nitrophenyl)sulfonylamino]butanoic acid

4-[(5-bromo-2-nitrophenyl)sulfonylamino]butanoic acid (PubChem CID 61063298) has the molecular formula C10H11BrN2O6S and a molecular weight of 367.18 g/mol. Its IUPAC name is 4-[(5-bromo-2-nitrophenyl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name4-[(5-bromo-2-nitrophenyl)sulfonylamino]butanoic acid
PubChem CID61063298
Molecular FormulaC10H11BrN2O6S
Molecular Weight367.18 g/mol
Exact Mass365.95
IUPAC Name4-[(5-bromo-2-nitrophenyl)sulfonylamino]butanoic acid
SMILESO=C(O)CCCNS(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H11BrN2O6S/c11-7-3-4-8(13(16)17)9(6-7)20(18,19)12-5-1-2-10(14)15/h3-4,6,12H,1-2,5H2,(H,14,15)
InChIKeyKXLPQNFGDIOWRC-UHFFFAOYSA-N
XLogP1.50
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.18
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide
CID 61052286
N-(4-aminobutyl)-5-bromo-2-nitrobenzenesulfonamide;hydrochloride
CID 120583812
2-[(5-bromo-2-nitrophenyl)sulfonylamino]ethylurea
CID 83110096
4-[(5-bromo-2-cyanophenyl)sulfonylamino]butanoic acid
CID 122067629
5-bromo-N-[2-(methanesulfonamido)ethyl]-2-nitrobenzenesulfonamide
CID 61016762
5-bromo-N-(4-methylsulfanylbutyl)-2-nitrobenzenesulfonamide
CID 115638728
2-[(5-bromo-2-nitrophenyl)sulfonylamino]-N-propylacetamide
CID 61016948
N-(3-aminobutyl)-5-bromo-2-nitrobenzenesulfonamide;hydrochloride
CID 119972778
5-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-nitrobenzenesulfonamide
CID 115454534
5-[(5-bromo-2-ethoxyphenyl)sulfonylamino]pentanoic acid
CID 62032156
5-[(2-methyl-5-nitrophenyl)sulfonylamino]pentanoic acid
CID 62034501
5-bromo-2-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide
CID 62196825

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-nitrophenyl)sulfonylamino]butanoic acid?
The IUPAC name of 4-[(5-bromo-2-nitrophenyl)sulfonylamino]butanoic acid (CID 61063298) is 4-[(5-bromo-2-nitrophenyl)sulfonylamino]butanoic acid.
What is the SMILES notation for 4-[(5-bromo-2-nitrophenyl)sulfonylamino]butanoic acid?
The canonical SMILES for 4-[(5-bromo-2-nitrophenyl)sulfonylamino]butanoic acid is O=C(O)CCCNS(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-].
What is the InChIKey of 4-[(5-bromo-2-nitrophenyl)sulfonylamino]butanoic acid?
The InChIKey is KXLPQNFGDIOWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O6S/c11-7-3-4-8(13(16)17)9(6-7)20(18,19)12-5-1-2-10(14)15/h3-4,6,12H,1-2,5H2,(H,14,15).
What are the key properties of 4-[(5-bromo-2-nitrophenyl)sulfonylamino]butanoic acid?
4-[(5-bromo-2-nitrophenyl)sulfonylamino]butanoic acid has a molecular weight of 367.18 g/mol, XLogP of 1.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-nitrophenyl)sulfonylamino]butanoic acid is sourced from PubChem (CID 61063298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).