methyl 3-[(4-amino-3-bromophenyl)sulfonylamino]-2-hydroxypropanoate

C10H13BrN2O5S — CID 107213744

IUPACmethyl 3-[(4-amino-3-bromophenyl)sulfonylamino]-2-hydroxypropanoate
SMILESCOC(=O)C(O)CNS(=O)(=O)c1ccc(N)c(Br)c1
InChIInChI=1S/C10H13BrN2O5S/c1-18-10(15)9(14)5-13-19(16,17)6-2-3-8(12)7(11)4-6/h2-4,9,13-14H,5,12H2,1H3
InChIKeyDCLASYMYGKJFEV-UHFFFAOYSA-N
MW353.19 g/mol
LogP-0.16
Rot. Bonds5

About methyl 3-[(4-amino-3-bromophenyl)sulfonylamino]-2-hydroxypropanoate

methyl 3-[(4-amino-3-bromophenyl)sulfonylamino]-2-hydroxypropanoate (PubChem CID 107213744) has the molecular formula C10H13BrN2O5S and a molecular weight of 353.19 g/mol. Its IUPAC name is methyl 3-[(4-amino-3-bromophenyl)sulfonylamino]-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 3-[(4-amino-3-bromophenyl)sulfonylamino]-2-hydroxypropanoate
PubChem CID107213744
Molecular FormulaC10H13BrN2O5S
Molecular Weight353.19 g/mol
Exact Mass351.97
IUPAC Namemethyl 3-[(4-amino-3-bromophenyl)sulfonylamino]-2-hydroxypropanoate
SMILESCOC(=O)C(O)CNS(=O)(=O)c1ccc(N)c(Br)c1
InChIInChI=1S/C10H13BrN2O5S/c1-18-10(15)9(14)5-13-19(16,17)6-2-3-8(12)7(11)4-6/h2-4,9,13-14H,5,12H2,1H3
InChIKeyDCLASYMYGKJFEV-UHFFFAOYSA-N
XLogP-0.16
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.19
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(3-amino-4-ethylphenyl)sulfonylamino]-2-hydroxypropanoate
CID 107213720
methyl 2-hydroxy-3-[(4-methylsulfonylphenyl)sulfonylamino]propanoate
CID 103878746
methyl 3-(benzenesulfonamido)-2-hydroxypropanoate
CID 103878768
4-amino-3-bromo-N-(2-methoxy-2-methylpropyl)benzenesulfonamide
CID 113449858
methyl 3-[(5-amino-2-methoxy-4-methylphenyl)sulfonylamino]-2-hydroxypropanoate
CID 107213748
4-amino-3-bromo-N-(2-ethyl-2-hydroxybutyl)benzenesulfonamide
CID 65102662
methyl 2-bromo-3-[(4-bromophenyl)sulfonylamino]propanoate
CID 103493729
4-amino-3-bromo-N-[3-(methanesulfonamido)propyl]benzenesulfonamide
CID 106333201
methyl 2-bromo-5-(2-methylpropylsulfamoyl)benzoate
CID 47131741
4-amino-N-(2-hydroxypentyl)-3-methylbenzenesulfonamide
CID 113495499
4-amino-N-(2-hydroxy-3-methoxypropyl)-3-methoxybenzenesulfonamide
CID 81438556
4-amino-3-bromo-N-(1,3-dihydroxypropan-2-yl)benzenesulfonamide
CID 65309900

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-amino-3-bromophenyl)sulfonylamino]-2-hydroxypropanoate?
The IUPAC name of methyl 3-[(4-amino-3-bromophenyl)sulfonylamino]-2-hydroxypropanoate (CID 107213744) is methyl 3-[(4-amino-3-bromophenyl)sulfonylamino]-2-hydroxypropanoate.
What is the SMILES notation for methyl 3-[(4-amino-3-bromophenyl)sulfonylamino]-2-hydroxypropanoate?
The canonical SMILES for methyl 3-[(4-amino-3-bromophenyl)sulfonylamino]-2-hydroxypropanoate is COC(=O)C(O)CNS(=O)(=O)c1ccc(N)c(Br)c1.
What is the InChIKey of methyl 3-[(4-amino-3-bromophenyl)sulfonylamino]-2-hydroxypropanoate?
The InChIKey is DCLASYMYGKJFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O5S/c1-18-10(15)9(14)5-13-19(16,17)6-2-3-8(12)7(11)4-6/h2-4,9,13-14H,5,12H2,1H3.
What are the key properties of methyl 3-[(4-amino-3-bromophenyl)sulfonylamino]-2-hydroxypropanoate?
methyl 3-[(4-amino-3-bromophenyl)sulfonylamino]-2-hydroxypropanoate has a molecular weight of 353.19 g/mol, XLogP of -0.16, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-amino-3-bromophenyl)sulfonylamino]-2-hydroxypropanoate is sourced from PubChem (CID 107213744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).