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

C11H13BrN2O6S — CID 104814757

IUPAC4-[(2-bromo-4-methyl-5-nitrophenyl)sulfamoyl]butanoic acid
SMILESCc1cc(Br)c(NS(=O)(=O)CCCC(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13BrN2O6S/c1-7-5-8(12)9(6-10(7)14(17)18)13-21(19,20)4-2-3-11(15)16/h5-6,13H,2-4H2,1H3,(H,15,16)
InChIKeyVIBIZRXLKLSEHM-UHFFFAOYSA-N
MW381.20 g/mol
LogP2.27
Rot. Bonds7

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

4-[(2-bromo-4-methyl-5-nitrophenyl)sulfamoyl]butanoic acid (PubChem CID 104814757) has the molecular formula C11H13BrN2O6S and a molecular weight of 381.20 g/mol. Its IUPAC name is 4-[(2-bromo-4-methyl-5-nitrophenyl)sulfamoyl]butanoic acid.

Molecular Properties

Compound Name4-[(2-bromo-4-methyl-5-nitrophenyl)sulfamoyl]butanoic acid
PubChem CID104814757
Molecular FormulaC11H13BrN2O6S
Molecular Weight381.20 g/mol
Exact Mass379.97
IUPAC Name4-[(2-bromo-4-methyl-5-nitrophenyl)sulfamoyl]butanoic acid
SMILESCc1cc(Br)c(NS(=O)(=O)CCCC(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13BrN2O6S/c1-7-5-8(12)9(6-10(7)14(17)18)13-21(19,20)4-2-3-11(15)16/h5-6,13H,2-4H2,1H3,(H,15,16)
InChIKeyVIBIZRXLKLSEHM-UHFFFAOYSA-N
XLogP2.27
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.20
LogP ≤ 52.27
H-Bond Donors ≤ 52
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

4-[(2,4-dimethyl-5-nitrophenyl)sulfamoyl]butanoic acid
CID 104757308
4-[(2-methyl-4-nitrophenyl)sulfamoyl]butanoic acid
CID 43712843
3-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]propanoic acid
CID 104815395
4-[(2,4-dibromophenyl)sulfamoyl]butanoic acid
CID 43705525
3-[(4-bromo-2-nitrophenyl)sulfamoyl]propanoic acid
CID 43715325
4-[(2-methylphenyl)sulfamoyl]butanoic acid
CID 28513713
4-[(4-fluoro-2-methylphenyl)sulfamoyl]butanoic acid
CID 28773802
4-[(2-hydroxy-6-nitrophenyl)sulfamoyl]butanoic acid
CID 107681703
2-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]-2-methylpropanoic acid
CID 104815405
(2R)-2-amino-N-(2-bromo-4-methyl-5-nitrophenyl)butanamide
CID 104815291
N-(2-bromo-4-methyl-5-nitrophenyl)-1H-imidazole-5-sulfonamide
CID 104815465
(2R)-2-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 104815400

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-4-methyl-5-nitrophenyl)sulfamoyl]butanoic acid?
The IUPAC name of 4-[(2-bromo-4-methyl-5-nitrophenyl)sulfamoyl]butanoic acid (CID 104814757) is 4-[(2-bromo-4-methyl-5-nitrophenyl)sulfamoyl]butanoic acid.
What is the SMILES notation for 4-[(2-bromo-4-methyl-5-nitrophenyl)sulfamoyl]butanoic acid?
The canonical SMILES for 4-[(2-bromo-4-methyl-5-nitrophenyl)sulfamoyl]butanoic acid is Cc1cc(Br)c(NS(=O)(=O)CCCC(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(2-bromo-4-methyl-5-nitrophenyl)sulfamoyl]butanoic acid?
The InChIKey is VIBIZRXLKLSEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O6S/c1-7-5-8(12)9(6-10(7)14(17)18)13-21(19,20)4-2-3-11(15)16/h5-6,13H,2-4H2,1H3,(H,15,16).
What are the key properties of 4-[(2-bromo-4-methyl-5-nitrophenyl)sulfamoyl]butanoic acid?
4-[(2-bromo-4-methyl-5-nitrophenyl)sulfamoyl]butanoic acid has a molecular weight of 381.20 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-4-methyl-5-nitrophenyl)sulfamoyl]butanoic acid is sourced from PubChem (CID 104814757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).