methyl 2-bromo-3-[(4-bromophenyl)sulfonylamino]propanoate

C10H11Br2NO4S — CID 103493729

IUPACmethyl 2-bromo-3-[(4-bromophenyl)sulfonylamino]propanoate
SMILESCOC(=O)C(Br)CNS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C10H11Br2NO4S/c1-17-10(14)9(12)6-13-18(15,16)8-4-2-7(11)3-5-8/h2-5,9,13H,6H2,1H3
InChIKeyZAIGBWZHEVEDFR-UHFFFAOYSA-N
MW401.08 g/mol
LogP1.66
Rot. Bonds5

About methyl 2-bromo-3-[(4-bromophenyl)sulfonylamino]propanoate

methyl 2-bromo-3-[(4-bromophenyl)sulfonylamino]propanoate (PubChem CID 103493729) has the molecular formula C10H11Br2NO4S and a molecular weight of 401.08 g/mol. Its IUPAC name is methyl 2-bromo-3-[(4-bromophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[(4-bromophenyl)sulfonylamino]propanoate
PubChem CID103493729
Molecular FormulaC10H11Br2NO4S
Molecular Weight401.08 g/mol
Exact Mass398.88
IUPAC Namemethyl 2-bromo-3-[(4-bromophenyl)sulfonylamino]propanoate
SMILESCOC(=O)C(Br)CNS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C10H11Br2NO4S/c1-17-10(14)9(12)6-13-18(15,16)8-4-2-7(11)3-5-8/h2-5,9,13H,6H2,1H3
InChIKeyZAIGBWZHEVEDFR-UHFFFAOYSA-N
XLogP1.66
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.08
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-bromo-3-[(4-bromo-2-fluorophenyl)sulfonylamino]propanoate
CID 103493671
methyl 2-bromo-3-(2,3-dihydro-1H-inden-5-ylsulfonylamino)propanoate
CID 103493750
methyl 2-bromo-3-[(3-chlorophenyl)sulfonylamino]propanoate
CID 103493751
methyl 2-[(4-bromophenyl)sulfonylamino]acetate
CID 669307
methyl 2-bromo-3-(4-bromoanilino)propanoate
CID 103234415
3-[(4-bromophenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 66168161
3-[(4-bromophenyl)sulfonylamino]-2-methylpropanethioamide
CID 62667476
4-bromo-N-(3-methyl-2-propan-2-ylbutyl)benzenesulfonamide
CID 102907719
methyl 2-[[2-[(4-bromophenyl)sulfonylamino]acetyl]amino]-3-phenylpropanoate
CID 3256543
methyl 2-hydroxy-3-[(4-methylsulfonylphenyl)sulfonylamino]propanoate
CID 103878746
[(Z)-but-2-enyl] 2-[(4-bromophenyl)methyl]-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 163919873
4-bromo-N-(3-methyl-2-oxobutyl)benzenesulfonamide
CID 64996479

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[(4-bromophenyl)sulfonylamino]propanoate?
The IUPAC name of methyl 2-bromo-3-[(4-bromophenyl)sulfonylamino]propanoate (CID 103493729) is methyl 2-bromo-3-[(4-bromophenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[(4-bromophenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl 2-bromo-3-[(4-bromophenyl)sulfonylamino]propanoate is COC(=O)C(Br)CNS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of methyl 2-bromo-3-[(4-bromophenyl)sulfonylamino]propanoate?
The InChIKey is ZAIGBWZHEVEDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Br2NO4S/c1-17-10(14)9(12)6-13-18(15,16)8-4-2-7(11)3-5-8/h2-5,9,13H,6H2,1H3.
What are the key properties of methyl 2-bromo-3-[(4-bromophenyl)sulfonylamino]propanoate?
methyl 2-bromo-3-[(4-bromophenyl)sulfonylamino]propanoate has a molecular weight of 401.08 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[(4-bromophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 103493729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).