4-[2-(2-amino-2-oxoethoxy)ethylsulfamoyl]-3-bromobenzoic acid

C11H13BrN2O6S — CID 104655952

IUPAC4-[2-(2-amino-2-oxoethoxy)ethylsulfamoyl]-3-bromobenzoic acid
SMILESNC(=O)COCCNS(=O)(=O)c1ccc(C(=O)O)cc1Br
InChIInChI=1S/C11H13BrN2O6S/c12-8-5-7(11(16)17)1-2-9(8)21(18,19)14-3-4-20-6-10(13)15/h1-2,5,14H,3-4,6H2,(H2,13,15)(H,16,17)
InChIKeyLWERMUMEWZZKRN-UHFFFAOYSA-N
MW381.20 g/mol
LogP-0.07
Rot. Bonds8

About 4-[2-(2-amino-2-oxoethoxy)ethylsulfamoyl]-3-bromobenzoic acid

4-[2-(2-amino-2-oxoethoxy)ethylsulfamoyl]-3-bromobenzoic acid (PubChem CID 104655952) has the molecular formula C11H13BrN2O6S and a molecular weight of 381.20 g/mol. Its IUPAC name is 4-[2-(2-amino-2-oxoethoxy)ethylsulfamoyl]-3-bromobenzoic acid.

Molecular Properties

Compound Name4-[2-(2-amino-2-oxoethoxy)ethylsulfamoyl]-3-bromobenzoic acid
PubChem CID104655952
Molecular FormulaC11H13BrN2O6S
Molecular Weight381.20 g/mol
Exact Mass379.97
IUPAC Name4-[2-(2-amino-2-oxoethoxy)ethylsulfamoyl]-3-bromobenzoic acid
SMILESNC(=O)COCCNS(=O)(=O)c1ccc(C(=O)O)cc1Br
InChIInChI=1S/C11H13BrN2O6S/c12-8-5-7(11(16)17)1-2-9(8)21(18,19)14-3-4-20-6-10(13)15/h1-2,5,14H,3-4,6H2,(H2,13,15)(H,16,17)
InChIKeyLWERMUMEWZZKRN-UHFFFAOYSA-N
XLogP-0.07
TPSA135.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.20
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-(2-carbamoyloxyethylsulfamoyl)benzoic acid
CID 83201896
2-[2-[(2-amino-5-bromophenyl)sulfonylamino]ethoxy]acetamide
CID 106233732
2-[2-[(2-bromo-4-fluorophenyl)sulfonylamino]ethoxy]acetic acid
CID 79457271
3-bromo-4-[(2-methoxy-2-oxoethyl)sulfamoyl]benzoic acid
CID 28540514
2-[2-[(4-amino-2-methylphenyl)sulfonylamino]ethoxy]acetamide
CID 106233837
4-bromo-3-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid
CID 115588874
2-[2-(benzenesulfonamido)ethoxy]acetamide
CID 103766575
3-bromo-4-(2-thiophen-3-ylethylsulfamoyl)benzoic acid
CID 61473152
3-bromo-4-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoic acid
CID 106426972
2-[2-[(2-amino-4,5-dimethylphenyl)sulfonylamino]ethoxy]acetamide
CID 106233857
2-[2-[[2-(aminomethyl)phenyl]sulfonylamino]ethoxy]acetamide
CID 106235304
2-bromo-4-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide
CID 113258225

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-amino-2-oxoethoxy)ethylsulfamoyl]-3-bromobenzoic acid?
The IUPAC name of 4-[2-(2-amino-2-oxoethoxy)ethylsulfamoyl]-3-bromobenzoic acid (CID 104655952) is 4-[2-(2-amino-2-oxoethoxy)ethylsulfamoyl]-3-bromobenzoic acid.
What is the SMILES notation for 4-[2-(2-amino-2-oxoethoxy)ethylsulfamoyl]-3-bromobenzoic acid?
The canonical SMILES for 4-[2-(2-amino-2-oxoethoxy)ethylsulfamoyl]-3-bromobenzoic acid is NC(=O)COCCNS(=O)(=O)c1ccc(C(=O)O)cc1Br.
What is the InChIKey of 4-[2-(2-amino-2-oxoethoxy)ethylsulfamoyl]-3-bromobenzoic acid?
The InChIKey is LWERMUMEWZZKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O6S/c12-8-5-7(11(16)17)1-2-9(8)21(18,19)14-3-4-20-6-10(13)15/h1-2,5,14H,3-4,6H2,(H2,13,15)(H,16,17).
What are the key properties of 4-[2-(2-amino-2-oxoethoxy)ethylsulfamoyl]-3-bromobenzoic acid?
4-[2-(2-amino-2-oxoethoxy)ethylsulfamoyl]-3-bromobenzoic acid has a molecular weight of 381.20 g/mol, XLogP of -0.07, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-amino-2-oxoethoxy)ethylsulfamoyl]-3-bromobenzoic acid is sourced from PubChem (CID 104655952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).