4-bromo-3-(ethylsulfamoyl)benzenesulfonic acid

C8H10BrNO5S2 — CID 175695681

IUPAC4-bromo-3-(ethylsulfamoyl)benzenesulfonic acid
SMILESCCNS(=O)(=O)c1cc(S(=O)(=O)O)ccc1Br
InChIInChI=1S/C8H10BrNO5S2/c1-2-10-16(11,12)8-5-6(17(13,14)15)3-4-7(8)9/h3-5,10H,2H2,1H3,(H,13,14,15)
InChIKeyQTHXCINDLSSMJP-UHFFFAOYSA-N
MW344.21 g/mol
LogP0.99
Rot. Bonds4

About 4-bromo-3-(ethylsulfamoyl)benzenesulfonic acid

4-bromo-3-(ethylsulfamoyl)benzenesulfonic acid (PubChem CID 175695681) has the molecular formula C8H10BrNO5S2 and a molecular weight of 344.21 g/mol. Its IUPAC name is 4-bromo-3-(ethylsulfamoyl)benzenesulfonic acid.

Molecular Properties

Compound Name4-bromo-3-(ethylsulfamoyl)benzenesulfonic acid
PubChem CID175695681
Molecular FormulaC8H10BrNO5S2
Molecular Weight344.21 g/mol
Exact Mass342.92
IUPAC Name4-bromo-3-(ethylsulfamoyl)benzenesulfonic acid
SMILESCCNS(=O)(=O)c1cc(S(=O)(=O)O)ccc1Br
InChIInChI=1S/C8H10BrNO5S2/c1-2-10-16(11,12)8-5-6(17(13,14)15)3-4-7(8)9/h3-5,10H,2H2,1H3,(H,13,14,15)
InChIKeyQTHXCINDLSSMJP-UHFFFAOYSA-N
XLogP0.99
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4,5-dibromo-1-N,3-N-diethylbenzene-1,3-disulfonamide
CID 12890966
4-bromo-3-ethoxy-N-ethylbenzenesulfonamide
CID 39845206
2-[4-bromo-3-(ethylsulfamoyl)phenyl]-N-propan-2-ylacetamide
CID 155100757
methyl [4-bromo-3-(ethylsulfamoyl)phenyl]methanesulfonate
CID 155100687
N-ethyl-4-hydroxybenzenesulfonamide
CID 43135494
2-bromo-5-(ethylaminomethyl)-N-pentylbenzenesulfonamide
CID 106058095
4-amino-N-ethyl-3-hydroxybenzenesulfonamide
CID 82901390
4-tert-butyl-N-ethylbenzenesulfonamide
CID 846956
5-amino-2-bromo-N-[2-(ethylsulfamoyl)ethyl]benzenesulfonamide
CID 106333529
3-bromo-4-methylsulfonylbenzenesulfonic acid
CID 87178375
2,5-dibromo-N-[2-[(2,5-dibromophenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 100820102
2-bromo-N-[2-(ethylamino)ethyl]-5-fluorobenzenesulfonamide
CID 119973707

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(ethylsulfamoyl)benzenesulfonic acid?
The IUPAC name of 4-bromo-3-(ethylsulfamoyl)benzenesulfonic acid (CID 175695681) is 4-bromo-3-(ethylsulfamoyl)benzenesulfonic acid.
What is the SMILES notation for 4-bromo-3-(ethylsulfamoyl)benzenesulfonic acid?
The canonical SMILES for 4-bromo-3-(ethylsulfamoyl)benzenesulfonic acid is CCNS(=O)(=O)c1cc(S(=O)(=O)O)ccc1Br.
What is the InChIKey of 4-bromo-3-(ethylsulfamoyl)benzenesulfonic acid?
The InChIKey is QTHXCINDLSSMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrNO5S2/c1-2-10-16(11,12)8-5-6(17(13,14)15)3-4-7(8)9/h3-5,10H,2H2,1H3,(H,13,14,15).
What are the key properties of 4-bromo-3-(ethylsulfamoyl)benzenesulfonic acid?
4-bromo-3-(ethylsulfamoyl)benzenesulfonic acid has a molecular weight of 344.21 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(ethylsulfamoyl)benzenesulfonic acid is sourced from PubChem (CID 175695681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).