methyl 2-[2-bromoethyl-(2-nitrophenyl)sulfonylamino]propanoate

C12H15BrN2O6S — CID 20791936

IUPACmethyl 2-[2-bromoethyl-(2-nitrophenyl)sulfonylamino]propanoate
SMILESCOC(=O)C(C)N(CCBr)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H15BrN2O6S/c1-9(12(16)21-2)14(8-7-13)22(19,20)11-6-4-3-5-10(11)15(17)18/h3-6,9H,7-8H2,1-2H3
InChIKeyDNXPORLBNGHUHA-UHFFFAOYSA-N
MW395.23 g/mol
LogP1.54
Rot. Bonds7

About methyl 2-[2-bromoethyl-(2-nitrophenyl)sulfonylamino]propanoate

methyl 2-[2-bromoethyl-(2-nitrophenyl)sulfonylamino]propanoate (PubChem CID 20791936) has the molecular formula C12H15BrN2O6S and a molecular weight of 395.23 g/mol. Its IUPAC name is methyl 2-[2-bromoethyl-(2-nitrophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[2-bromoethyl-(2-nitrophenyl)sulfonylamino]propanoate
PubChem CID20791936
Molecular FormulaC12H15BrN2O6S
Molecular Weight395.23 g/mol
Exact Mass393.98
IUPAC Namemethyl 2-[2-bromoethyl-(2-nitrophenyl)sulfonylamino]propanoate
SMILESCOC(=O)C(C)N(CCBr)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H15BrN2O6S/c1-9(12(16)21-2)14(8-7-13)22(19,20)11-6-4-3-5-10(11)15(17)18/h3-6,9H,7-8H2,1-2H3
InChIKeyDNXPORLBNGHUHA-UHFFFAOYSA-N
XLogP1.54
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.23
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

methyl (2R)-2-[2-bromoethyl-(2-nitro-4-phenylmethoxyphenyl)sulfonylamino]propanoate
CID 11733815
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-(2-nitrophenyl)sulfonylamino]propanoate
CID 59537074
tert-butyl (2S)-2-[[(2S)-2-[4-bromobutyl-(2-nitrophenyl)sulfonylamino]propanoyl]oxyamino]propanoate
CID 59537069
methyl (2R,3R)-3-hydroxy-2-[(2-nitrophenyl)sulfonyl-prop-2-ynylamino]butanoate
CID 10665934
methyl 2-[2-[amino-(2-nitrophenyl)sulfonylamino]butanoylamino]propanoate
CID 142888674
N-[[4-(dimethylamino)phenyl]methyl]-2-nitro-N-propan-2-ylbenzenesulfonamide
CID 2796754
methyl (2S)-2-[3-methylidenehexyl-(2-nitrophenyl)sulfonylamino]pent-4-enoate
CID 86631214
N-(2-cyanoethyl)-2-nitro-N-propan-2-ylbenzenesulfonamide
CID 2053747
N,N-di(butan-2-yl)-2-nitrobenzenesulfonamide
CID 2933512
N,N-bis[(2S)-butan-2-yl]-2-nitrobenzenesulfonamide
CID 845097
(2S)-2-[benzyl-(2-nitrophenyl)sulfonylamino]-3-methylbutanoic acid
CID 10500709
N-[(2R)-butan-2-yl]-N-methyl-2-nitrobenzenesulfonamide
CID 11022024

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-bromoethyl-(2-nitrophenyl)sulfonylamino]propanoate?
The IUPAC name of methyl 2-[2-bromoethyl-(2-nitrophenyl)sulfonylamino]propanoate (CID 20791936) is methyl 2-[2-bromoethyl-(2-nitrophenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl 2-[2-bromoethyl-(2-nitrophenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl 2-[2-bromoethyl-(2-nitrophenyl)sulfonylamino]propanoate is COC(=O)C(C)N(CCBr)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[2-bromoethyl-(2-nitrophenyl)sulfonylamino]propanoate?
The InChIKey is DNXPORLBNGHUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O6S/c1-9(12(16)21-2)14(8-7-13)22(19,20)11-6-4-3-5-10(11)15(17)18/h3-6,9H,7-8H2,1-2H3.
What are the key properties of methyl 2-[2-bromoethyl-(2-nitrophenyl)sulfonylamino]propanoate?
methyl 2-[2-bromoethyl-(2-nitrophenyl)sulfonylamino]propanoate has a molecular weight of 395.23 g/mol, XLogP of 1.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-bromoethyl-(2-nitrophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 20791936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).