methyl 2-[(5-bromo-2-nitrophenyl)sulfonylamino]propanoate

C10H11BrN2O6S — CID 61051644

IUPACmethyl 2-[(5-bromo-2-nitrophenyl)sulfonylamino]propanoate
SMILESCOC(=O)C(C)NS(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H11BrN2O6S/c1-6(10(14)19-2)12-20(17,18)9-5-7(11)3-4-8(9)13(15)16/h3-6,12H,1-2H3
InChIKeyPWXGXCLIKSHWLJ-UHFFFAOYSA-N
MW367.18 g/mol
LogP1.20
Rot. Bonds5

About methyl 2-[(5-bromo-2-nitrophenyl)sulfonylamino]propanoate

methyl 2-[(5-bromo-2-nitrophenyl)sulfonylamino]propanoate (PubChem CID 61051644) has the molecular formula C10H11BrN2O6S and a molecular weight of 367.18 g/mol. Its IUPAC name is methyl 2-[(5-bromo-2-nitrophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(5-bromo-2-nitrophenyl)sulfonylamino]propanoate
PubChem CID61051644
Molecular FormulaC10H11BrN2O6S
Molecular Weight367.18 g/mol
Exact Mass365.95
IUPAC Namemethyl 2-[(5-bromo-2-nitrophenyl)sulfonylamino]propanoate
SMILESCOC(=O)C(C)NS(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H11BrN2O6S/c1-6(10(14)19-2)12-20(17,18)9-5-7(11)3-4-8(9)13(15)16/h3-6,12H,1-2H3
InChIKeyPWXGXCLIKSHWLJ-UHFFFAOYSA-N
XLogP1.20
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.18
LogP ≤ 51.20
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

methyl (2S)-2-[(4-bromo-2-fluorophenyl)sulfonylamino]propanoate
CID 104889696
methyl 2-[(4-methyl-3-nitrophenyl)sulfonylamino]propanoate
CID 60639260
2-[(5-bromo-2-nitrophenyl)sulfonylamino]ethylurea
CID 83110096
5-bromo-2-nitro-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide
CID 104854791
5-bromo-2-nitro-N-pent-4-en-2-ylbenzenesulfonamide
CID 115632061
methyl (2R)-3-(5-bromo-2-nitroanilino)-2-methylpropanoate
CID 129386364
5-bromo-N-(4-methylsulfanylbutan-2-yl)-2-nitrobenzenesulfonamide
CID 115638852
5-bromo-2-nitro-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide
CID 115650639
2-[(2-amino-5-bromophenyl)sulfonylamino]propanamide
CID 54889044
N-(3-aminobutyl)-5-bromo-2-nitrobenzenesulfonamide;hydrochloride
CID 119972778
methyl 2-[(5-amino-2-bromophenyl)sulfonylamino]propanoate
CID 65206495
methyl 2-(5-bromo-2-nitroanilino)-3-methylbutanoate
CID 65341391

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-bromo-2-nitrophenyl)sulfonylamino]propanoate?
The IUPAC name of methyl 2-[(5-bromo-2-nitrophenyl)sulfonylamino]propanoate (CID 61051644) is methyl 2-[(5-bromo-2-nitrophenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl 2-[(5-bromo-2-nitrophenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl 2-[(5-bromo-2-nitrophenyl)sulfonylamino]propanoate is COC(=O)C(C)NS(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[(5-bromo-2-nitrophenyl)sulfonylamino]propanoate?
The InChIKey is PWXGXCLIKSHWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O6S/c1-6(10(14)19-2)12-20(17,18)9-5-7(11)3-4-8(9)13(15)16/h3-6,12H,1-2H3.
What are the key properties of methyl 2-[(5-bromo-2-nitrophenyl)sulfonylamino]propanoate?
methyl 2-[(5-bromo-2-nitrophenyl)sulfonylamino]propanoate has a molecular weight of 367.18 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-bromo-2-nitrophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 61051644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).