4-bromo-3-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfonylbenzoic acid

C13H14BrNO5S — CID 43323864

IUPAC4-bromo-3-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfonylbenzoic acid
SMILESC=CCNC(=O)C(C)S(=O)(=O)c1cc(C(=O)O)ccc1Br
InChIInChI=1S/C13H14BrNO5S/c1-3-6-15-12(16)8(2)21(19,20)11-7-9(13(17)18)4-5-10(11)14/h3-5,7-8H,1,6H2,2H3,(H,15,16)(H,17,18)
InChIKeyKTDWAXZBXQFFAP-UHFFFAOYSA-N
MW376.23 g/mol
LogP1.61
Rot. Bonds6

About 4-bromo-3-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfonylbenzoic acid

4-bromo-3-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfonylbenzoic acid (PubChem CID 43323864) has the molecular formula C13H14BrNO5S and a molecular weight of 376.23 g/mol. Its IUPAC name is 4-bromo-3-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name4-bromo-3-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfonylbenzoic acid
PubChem CID43323864
Molecular FormulaC13H14BrNO5S
Molecular Weight376.23 g/mol
Exact Mass374.98
IUPAC Name4-bromo-3-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfonylbenzoic acid
SMILESC=CCNC(=O)C(C)S(=O)(=O)c1cc(C(=O)O)ccc1Br
InChIInChI=1S/C13H14BrNO5S/c1-3-6-15-12(16)8(2)21(19,20)11-7-9(13(17)18)4-5-10(11)14/h3-5,7-8H,1,6H2,2H3,(H,15,16)(H,17,18)
InChIKeyKTDWAXZBXQFFAP-UHFFFAOYSA-N
XLogP1.61
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.23
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfonylbenzoic acid?
The IUPAC name of 4-bromo-3-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfonylbenzoic acid (CID 43323864) is 4-bromo-3-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfonylbenzoic acid.
What is the SMILES notation for 4-bromo-3-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfonylbenzoic acid?
The canonical SMILES for 4-bromo-3-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfonylbenzoic acid is C=CCNC(=O)C(C)S(=O)(=O)c1cc(C(=O)O)ccc1Br.
What is the InChIKey of 4-bromo-3-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfonylbenzoic acid?
The InChIKey is KTDWAXZBXQFFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO5S/c1-3-6-15-12(16)8(2)21(19,20)11-7-9(13(17)18)4-5-10(11)14/h3-5,7-8H,1,6H2,2H3,(H,15,16)(H,17,18).
What are the key properties of 4-bromo-3-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfonylbenzoic acid?
4-bromo-3-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfonylbenzoic acid has a molecular weight of 376.23 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfonylbenzoic acid is sourced from PubChem (CID 43323864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).