3-bromo-4-(2-carbamoyloxyethylsulfamoyl)benzoic acid

C10H11BrN2O6S — CID 83201896

IUPAC3-bromo-4-(2-carbamoyloxyethylsulfamoyl)benzoic acid
SMILESNC(=O)OCCNS(=O)(=O)c1ccc(C(=O)O)cc1Br
InChIInChI=1S/C10H11BrN2O6S/c11-7-5-6(9(14)15)1-2-8(7)20(17,18)13-3-4-19-10(12)16/h1-2,5,13H,3-4H2,(H2,12,16)(H,14,15)
InChIKeyVPIFPEULWITJEV-UHFFFAOYSA-N
MW367.18 g/mol
LogP0.52
Rot. Bonds6

About 3-bromo-4-(2-carbamoyloxyethylsulfamoyl)benzoic acid

3-bromo-4-(2-carbamoyloxyethylsulfamoyl)benzoic acid (PubChem CID 83201896) has the molecular formula C10H11BrN2O6S and a molecular weight of 367.18 g/mol. Its IUPAC name is 3-bromo-4-(2-carbamoyloxyethylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name3-bromo-4-(2-carbamoyloxyethylsulfamoyl)benzoic acid
PubChem CID83201896
Molecular FormulaC10H11BrN2O6S
Molecular Weight367.18 g/mol
Exact Mass365.95
IUPAC Name3-bromo-4-(2-carbamoyloxyethylsulfamoyl)benzoic acid
SMILESNC(=O)OCCNS(=O)(=O)c1ccc(C(=O)O)cc1Br
InChIInChI=1S/C10H11BrN2O6S/c11-7-5-6(9(14)15)1-2-8(7)20(17,18)13-3-4-19-10(12)16/h1-2,5,13H,3-4H2,(H2,12,16)(H,14,15)
InChIKeyVPIFPEULWITJEV-UHFFFAOYSA-N
XLogP0.52
TPSA135.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.18
LogP ≤ 50.52
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

4-[2-(2-amino-2-oxoethoxy)ethylsulfamoyl]-3-bromobenzoic acid
CID 104655952
3-bromo-4-[(2-methoxy-2-oxoethyl)sulfamoyl]benzoic acid
CID 28540514
3-(2-carbamoyloxyethylsulfamoyl)benzoic acid
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3-bromo-4-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoic acid
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CID 62272961
4-bromo-3-(3-methoxypropylsulfamoyl)benzoic acid
CID 43235288
4-bromo-3-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid
CID 115588874
3-bromo-4-(dimethylaminosulfamoyl)benzoic acid
CID 83004570
2-[(3-bromophenyl)sulfonylamino]ethyl carbamate
CID 83204442
methyl 4-[(2-amino-2-methylpropyl)sulfamoyl]-3-bromobenzoate;hydrochloride
CID 119988077
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CID 62518923

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-carbamoyloxyethylsulfamoyl)benzoic acid?
The IUPAC name of 3-bromo-4-(2-carbamoyloxyethylsulfamoyl)benzoic acid (CID 83201896) is 3-bromo-4-(2-carbamoyloxyethylsulfamoyl)benzoic acid.
What is the SMILES notation for 3-bromo-4-(2-carbamoyloxyethylsulfamoyl)benzoic acid?
The canonical SMILES for 3-bromo-4-(2-carbamoyloxyethylsulfamoyl)benzoic acid is NC(=O)OCCNS(=O)(=O)c1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-(2-carbamoyloxyethylsulfamoyl)benzoic acid?
The InChIKey is VPIFPEULWITJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O6S/c11-7-5-6(9(14)15)1-2-8(7)20(17,18)13-3-4-19-10(12)16/h1-2,5,13H,3-4H2,(H2,12,16)(H,14,15).
What are the key properties of 3-bromo-4-(2-carbamoyloxyethylsulfamoyl)benzoic acid?
3-bromo-4-(2-carbamoyloxyethylsulfamoyl)benzoic acid has a molecular weight of 367.18 g/mol, XLogP of 0.52, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-carbamoyloxyethylsulfamoyl)benzoic acid is sourced from PubChem (CID 83201896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).