4-bromo-3-(prop-2-enylsulfonylamino)benzoic acid

C10H10BrNO4S — CID 107812686

IUPAC4-bromo-3-(prop-2-enylsulfonylamino)benzoic acid
SMILESC=CCS(=O)(=O)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C10H10BrNO4S/c1-2-5-17(15,16)12-9-6-7(10(13)14)3-4-8(9)11/h2-4,6,12H,1,5H2,(H,13,14)
InChIKeyBPAKWNHCCWHRHT-UHFFFAOYSA-N
MW320.16 g/mol
LogP2.08
Rot. Bonds5

About 4-bromo-3-(prop-2-enylsulfonylamino)benzoic acid

4-bromo-3-(prop-2-enylsulfonylamino)benzoic acid (PubChem CID 107812686) has the molecular formula C10H10BrNO4S and a molecular weight of 320.16 g/mol. Its IUPAC name is 4-bromo-3-(prop-2-enylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name4-bromo-3-(prop-2-enylsulfonylamino)benzoic acid
PubChem CID107812686
Molecular FormulaC10H10BrNO4S
Molecular Weight320.16 g/mol
Exact Mass318.95
IUPAC Name4-bromo-3-(prop-2-enylsulfonylamino)benzoic acid
SMILESC=CCS(=O)(=O)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C10H10BrNO4S/c1-2-5-17(15,16)12-9-6-7(10(13)14)3-4-8(9)11/h2-4,6,12H,1,5H2,(H,13,14)
InChIKeyBPAKWNHCCWHRHT-UHFFFAOYSA-N
XLogP2.08
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.16
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-bromo-3-(prop-2-enylsulfonylamino)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-3-(ethylsulfonylamino)benzoic acid
CID 104935785
3-[bis(prop-2-enyl)carbamoylamino]-4-bromobenzoic acid
CID 107813895
4-bromo-3-(prop-2-enylcarbamothioylamino)benzoic acid
CID 91687024
2,4-difluoro-5-(prop-2-enylsulfonylamino)benzoic acid
CID 79672480
4-bromo-3-[(5-chlorothiophen-2-yl)sulfonylamino]benzoic acid
CID 103866901
4-bromo-3-[[4-[(2-bromo-5-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid
CID 102504163
4-bromo-3-[[methyl(2-methylprop-2-enyl)carbamoyl]amino]benzoic acid
CID 107814332
2-[(prop-2-enylsulfonylamino)methyl]pyridine-4-carboxylic acid
CID 114324399
3-(carboxymethylsulfonylamino)-4-methylbenzoic acid
CID 43715539
4-bromo-3-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfonylbenzoic acid
CID 43323864
4-bromo-3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]benzoic acid
CID 104935776
4-bromo-3-(2-propylpentanoylamino)benzoic acid
CID 107812571

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(prop-2-enylsulfonylamino)benzoic acid?
The IUPAC name of 4-bromo-3-(prop-2-enylsulfonylamino)benzoic acid (CID 107812686) is 4-bromo-3-(prop-2-enylsulfonylamino)benzoic acid.
What is the SMILES notation for 4-bromo-3-(prop-2-enylsulfonylamino)benzoic acid?
The canonical SMILES for 4-bromo-3-(prop-2-enylsulfonylamino)benzoic acid is C=CCS(=O)(=O)Nc1cc(C(=O)O)ccc1Br.
What is the InChIKey of 4-bromo-3-(prop-2-enylsulfonylamino)benzoic acid?
The InChIKey is BPAKWNHCCWHRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO4S/c1-2-5-17(15,16)12-9-6-7(10(13)14)3-4-8(9)11/h2-4,6,12H,1,5H2,(H,13,14).
What are the key properties of 4-bromo-3-(prop-2-enylsulfonylamino)benzoic acid?
4-bromo-3-(prop-2-enylsulfonylamino)benzoic acid has a molecular weight of 320.16 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(prop-2-enylsulfonylamino)benzoic acid is sourced from PubChem (CID 107812686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).