methyl 2-[(5-amino-2-bromophenyl)sulfonylamino]propanoate

C10H13BrN2O4S — CID 65206495

IUPACmethyl 2-[(5-amino-2-bromophenyl)sulfonylamino]propanoate
SMILESCOC(=O)C(C)NS(=O)(=O)c1cc(N)ccc1Br
InChIInChI=1S/C10H13BrN2O4S/c1-6(10(14)17-2)13-18(15,16)9-5-7(12)3-4-8(9)11/h3-6,13H,12H2,1-2H3
InChIKeyDTFBIKCDEUPERK-UHFFFAOYSA-N
MW337.20 g/mol
LogP0.87
Rot. Bonds4

About methyl 2-[(5-amino-2-bromophenyl)sulfonylamino]propanoate

methyl 2-[(5-amino-2-bromophenyl)sulfonylamino]propanoate (PubChem CID 65206495) has the molecular formula C10H13BrN2O4S and a molecular weight of 337.20 g/mol. Its IUPAC name is methyl 2-[(5-amino-2-bromophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(5-amino-2-bromophenyl)sulfonylamino]propanoate
PubChem CID65206495
Molecular FormulaC10H13BrN2O4S
Molecular Weight337.20 g/mol
Exact Mass335.98
IUPAC Namemethyl 2-[(5-amino-2-bromophenyl)sulfonylamino]propanoate
SMILESCOC(=O)C(C)NS(=O)(=O)c1cc(N)ccc1Br
InChIInChI=1S/C10H13BrN2O4S/c1-6(10(14)17-2)13-18(15,16)9-5-7(12)3-4-8(9)11/h3-6,13H,12H2,1-2H3
InChIKeyDTFBIKCDEUPERK-UHFFFAOYSA-N
XLogP0.87
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]propanoate
CID 81327925
methyl 2-[(4-amino-2,6-dibromophenyl)sulfonylamino]propanoate
CID 61496754
5-amino-2-bromo-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 65206923
5-amino-2-bromo-N-(4-methoxybutan-2-yl)benzenesulfonamide
CID 65206608
5-amino-2-bromo-N-(1-hydroxy-3-methylbutan-2-yl)benzenesulfonamide
CID 79247723
5-amino-2-bromo-N-(1-hydroxy-3-methoxypropan-2-yl)benzenesulfonamide
CID 106181950
methyl 2-[(2-amino-5-bromo-4-fluorophenyl)sulfonylamino]propanoate
CID 106491644
5-amino-2-bromo-N-(dicyclopropylmethyl)benzenesulfonamide
CID 65206493
methyl (2S)-2-[(4-bromo-2-fluorophenyl)sulfonylamino]propanoate
CID 104889696
methyl 2-[(5-amino-2-fluoro-3-methylphenyl)sulfonylamino]propanoate
CID 80646487
5-amino-2-bromo-N-methylbenzenesulfonamide
CID 65201802
5-amino-2-bromo-N-[(2S)-2-hydroxypropyl]benzenesulfonamide
CID 107213331

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-amino-2-bromophenyl)sulfonylamino]propanoate?
The IUPAC name of methyl 2-[(5-amino-2-bromophenyl)sulfonylamino]propanoate (CID 65206495) is methyl 2-[(5-amino-2-bromophenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl 2-[(5-amino-2-bromophenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl 2-[(5-amino-2-bromophenyl)sulfonylamino]propanoate is COC(=O)C(C)NS(=O)(=O)c1cc(N)ccc1Br.
What is the InChIKey of methyl 2-[(5-amino-2-bromophenyl)sulfonylamino]propanoate?
The InChIKey is DTFBIKCDEUPERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O4S/c1-6(10(14)17-2)13-18(15,16)9-5-7(12)3-4-8(9)11/h3-6,13H,12H2,1-2H3.
What are the key properties of methyl 2-[(5-amino-2-bromophenyl)sulfonylamino]propanoate?
methyl 2-[(5-amino-2-bromophenyl)sulfonylamino]propanoate has a molecular weight of 337.20 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-amino-2-bromophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 65206495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).