3-[(4-bromo-2-nitrophenyl)sulfamoyl]propanoic acid

C9H9BrN2O6S — CID 43715325

IUPAC3-[(4-bromo-2-nitrophenyl)sulfamoyl]propanoic acid
SMILESO=C(O)CCS(=O)(=O)Nc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9BrN2O6S/c10-6-1-2-7(8(5-6)12(15)16)11-19(17,18)4-3-9(13)14/h1-2,5,11H,3-4H2,(H,13,14)
InChIKeyYAWSJDVRKDLASC-UHFFFAOYSA-N
MW353.15 g/mol
LogP1.57
Rot. Bonds6

About 3-[(4-bromo-2-nitrophenyl)sulfamoyl]propanoic acid

3-[(4-bromo-2-nitrophenyl)sulfamoyl]propanoic acid (PubChem CID 43715325) has the molecular formula C9H9BrN2O6S and a molecular weight of 353.15 g/mol. Its IUPAC name is 3-[(4-bromo-2-nitrophenyl)sulfamoyl]propanoic acid.

Molecular Properties

Compound Name3-[(4-bromo-2-nitrophenyl)sulfamoyl]propanoic acid
PubChem CID43715325
Molecular FormulaC9H9BrN2O6S
Molecular Weight353.15 g/mol
Exact Mass351.94
IUPAC Name3-[(4-bromo-2-nitrophenyl)sulfamoyl]propanoic acid
SMILESO=C(O)CCS(=O)(=O)Nc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9BrN2O6S/c10-6-1-2-7(8(5-6)12(15)16)11-19(17,18)4-3-9(13)14/h1-2,5,11H,3-4H2,(H,13,14)
InChIKeyYAWSJDVRKDLASC-UHFFFAOYSA-N
XLogP1.57
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.15
LogP ≤ 51.57
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

3-[(4-fluoro-2-nitrophenyl)sulfamoyl]propanoic acid
CID 43361967
3-[(4-bromo-2-ethylphenyl)sulfamoyl]propanoic acid
CID 81292251
3-[(5-bromo-2-fluorophenyl)sulfamoyl]propanoic acid
CID 43555611
3-[(5-bromo-2-cyanophenyl)sulfamoyl]propanoic acid
CID 114002445
4-[(2,4-dibromophenyl)sulfamoyl]butanoic acid
CID 43705525
3-[(2-methoxy-4-nitrophenyl)sulfamoyl]propanoic acid
CID 43361824
4-[(2-bromo-4-methyl-5-nitrophenyl)sulfamoyl]butanoic acid
CID 104814757
2-(4-bromo-2-nitroanilino)ethanesulfonamide
CID 43552407
(4-bromo-2-nitrophenyl)urea
CID 54074030
4-[(5-bromo-2-fluorophenyl)sulfamoyl]butanoic acid
CID 43555610
5-bromo-N-(4-bromo-2-nitrophenyl)thiophene-2-sulfonamide
CID 61392311
4-[(2-methyl-4-nitrophenyl)sulfamoyl]butanoic acid
CID 43712843

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-nitrophenyl)sulfamoyl]propanoic acid?
The IUPAC name of 3-[(4-bromo-2-nitrophenyl)sulfamoyl]propanoic acid (CID 43715325) is 3-[(4-bromo-2-nitrophenyl)sulfamoyl]propanoic acid.
What is the SMILES notation for 3-[(4-bromo-2-nitrophenyl)sulfamoyl]propanoic acid?
The canonical SMILES for 3-[(4-bromo-2-nitrophenyl)sulfamoyl]propanoic acid is O=C(O)CCS(=O)(=O)Nc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 3-[(4-bromo-2-nitrophenyl)sulfamoyl]propanoic acid?
The InChIKey is YAWSJDVRKDLASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O6S/c10-6-1-2-7(8(5-6)12(15)16)11-19(17,18)4-3-9(13)14/h1-2,5,11H,3-4H2,(H,13,14).
What are the key properties of 3-[(4-bromo-2-nitrophenyl)sulfamoyl]propanoic acid?
3-[(4-bromo-2-nitrophenyl)sulfamoyl]propanoic acid has a molecular weight of 353.15 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-nitrophenyl)sulfamoyl]propanoic acid is sourced from PubChem (CID 43715325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).