ethyl 2-[(3-amino-4-bromophenyl)sulfamoyl]acetate

C10H13BrN2O4S — CID 79767666

IUPACethyl 2-[(3-amino-4-bromophenyl)sulfamoyl]acetate
SMILESCCOC(=O)CS(=O)(=O)Nc1ccc(Br)c(N)c1
InChIInChI=1S/C10H13BrN2O4S/c1-2-17-10(14)6-18(15,16)13-7-3-4-8(11)9(12)5-7/h3-5,13H,2,6,12H2,1H3
InChIKeyJTYQMQPERMTCQI-UHFFFAOYSA-N
MW337.20 g/mol
LogP1.34
Rot. Bonds5

About ethyl 2-[(3-amino-4-bromophenyl)sulfamoyl]acetate

ethyl 2-[(3-amino-4-bromophenyl)sulfamoyl]acetate (PubChem CID 79767666) has the molecular formula C10H13BrN2O4S and a molecular weight of 337.20 g/mol. Its IUPAC name is ethyl 2-[(3-amino-4-bromophenyl)sulfamoyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-amino-4-bromophenyl)sulfamoyl]acetate
PubChem CID79767666
Molecular FormulaC10H13BrN2O4S
Molecular Weight337.20 g/mol
Exact Mass335.98
IUPAC Nameethyl 2-[(3-amino-4-bromophenyl)sulfamoyl]acetate
SMILESCCOC(=O)CS(=O)(=O)Nc1ccc(Br)c(N)c1
InChIInChI=1S/C10H13BrN2O4S/c1-2-17-10(14)6-18(15,16)13-7-3-4-8(11)9(12)5-7/h3-5,13H,2,6,12H2,1H3
InChIKeyJTYQMQPERMTCQI-UHFFFAOYSA-N
XLogP1.34
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 51.34
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

ethyl 2-[(4-amino-3-bromophenyl)sulfamoyl]acetate
CID 82861891
ethyl 2-[(3-bromo-4-fluorophenyl)sulfamoyl]acetate
CID 113452283
ethyl 2-[[4-amino-3-(trifluoromethyl)phenyl]sulfamoyl]acetate
CID 61456594
ethyl 2-[(4-amino-2,6-dibromophenyl)sulfamoyl]acetate
CID 61457058
ethyl 3-[(3-amino-4-ethylphenyl)sulfamoyl]propanoate
CID 61459123
5-[(2-ethoxy-2-oxoethyl)sulfonylamino]-2-hydroxybenzoic acid
CID 61456896
N-(3-amino-4-bromophenyl)-2-methylsulfonylethanesulfonamide
CID 79768205
N-(3-amino-4-bromophenyl)-2-methoxyethanesulfonamide
CID 79768293
ethyl 2-[(3-bromo-2-methylphenyl)sulfamoyl]acetate
CID 107640763
ethyl 2-[(2-amino-4-bromo-6-methylphenyl)sulfamoyl]acetate
CID 61456633
ethyl 2-[[4-amino-3-(4,4-dimethyl-1,4-azasilinan-1-yl)phenyl]sulfamoyl]acetate
CID 171825047
ethyl 2-[(2-bromo-4-chlorophenyl)sulfamoyl]acetate
CID 81274474

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-amino-4-bromophenyl)sulfamoyl]acetate?
The IUPAC name of ethyl 2-[(3-amino-4-bromophenyl)sulfamoyl]acetate (CID 79767666) is ethyl 2-[(3-amino-4-bromophenyl)sulfamoyl]acetate.
What is the SMILES notation for ethyl 2-[(3-amino-4-bromophenyl)sulfamoyl]acetate?
The canonical SMILES for ethyl 2-[(3-amino-4-bromophenyl)sulfamoyl]acetate is CCOC(=O)CS(=O)(=O)Nc1ccc(Br)c(N)c1.
What is the InChIKey of ethyl 2-[(3-amino-4-bromophenyl)sulfamoyl]acetate?
The InChIKey is JTYQMQPERMTCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O4S/c1-2-17-10(14)6-18(15,16)13-7-3-4-8(11)9(12)5-7/h3-5,13H,2,6,12H2,1H3.
What are the key properties of ethyl 2-[(3-amino-4-bromophenyl)sulfamoyl]acetate?
ethyl 2-[(3-amino-4-bromophenyl)sulfamoyl]acetate has a molecular weight of 337.20 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-amino-4-bromophenyl)sulfamoyl]acetate is sourced from PubChem (CID 79767666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).