3-[3-(prop-2-enylsulfonylamino)phenyl]propanoic acid

C12H15NO4S — CID 115339509

IUPAC3-[3-(prop-2-enylsulfonylamino)phenyl]propanoic acid
SMILESC=CCS(=O)(=O)Nc1cccc(CCC(=O)O)c1
InChIInChI=1S/C12H15NO4S/c1-2-8-18(16,17)13-11-5-3-4-10(9-11)6-7-12(14)15/h2-5,9,13H,1,6-8H2,(H,14,15)
InChIKeyVQJLVTCEIBGMTP-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.63
Rot. Bonds7

About 3-[3-(prop-2-enylsulfonylamino)phenyl]propanoic acid

3-[3-(prop-2-enylsulfonylamino)phenyl]propanoic acid (PubChem CID 115339509) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 3-[3-(prop-2-enylsulfonylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(prop-2-enylsulfonylamino)phenyl]propanoic acid
PubChem CID115339509
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name3-[3-(prop-2-enylsulfonylamino)phenyl]propanoic acid
SMILESC=CCS(=O)(=O)Nc1cccc(CCC(=O)O)c1
InChIInChI=1S/C12H15NO4S/c1-2-8-18(16,17)13-11-5-3-4-10(9-11)6-7-12(14)15/h2-5,9,13H,1,6-8H2,(H,14,15)
InChIKeyVQJLVTCEIBGMTP-UHFFFAOYSA-N
XLogP1.63
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(propan-2-ylsulfamoylamino)phenyl]propanoic acid
CID 114806847
3-[3-[bis(prop-2-enyl)carbamoylamino]phenyl]propanoic acid
CID 115340495
3-[[3-(aminomethyl)phenyl]sulfamoyl]propanoic acid
CID 63254571
3-[3-[(5-methylthiophen-2-yl)sulfonylamino]phenyl]propanoic acid
CID 115339486
2-[[3-(hydroxymethyl)phenyl]sulfamoyl]acetic acid
CID 43712124
3-[3-[(2-phenylacetyl)amino]phenyl]propanoic acid
CID 28759682
2-[(3-ethylphenyl)sulfamoyl]acetic acid
CID 28773818
2-chloro-5-(prop-2-enylsulfonylamino)benzoic acid
CID 79673875
3-[3-(3-methylsulfonylpropanoylamino)phenyl]propanoic acid
CID 115339297
3-[3-(pentanoylamino)phenyl]propanoic acid
CID 28759634
3-[3-[4-(4-aminophenyl)anilino]phenyl]propanoic acid
CID 68769332
3-[3-[[2-(carboxymethylsulfanyl)acetyl]amino]phenyl]propanoic acid
CID 120613796

Frequently Asked Questions

What is the IUPAC name of 3-[3-(prop-2-enylsulfonylamino)phenyl]propanoic acid?
The IUPAC name of 3-[3-(prop-2-enylsulfonylamino)phenyl]propanoic acid (CID 115339509) is 3-[3-(prop-2-enylsulfonylamino)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-(prop-2-enylsulfonylamino)phenyl]propanoic acid?
The canonical SMILES for 3-[3-(prop-2-enylsulfonylamino)phenyl]propanoic acid is C=CCS(=O)(=O)Nc1cccc(CCC(=O)O)c1.
What is the InChIKey of 3-[3-(prop-2-enylsulfonylamino)phenyl]propanoic acid?
The InChIKey is VQJLVTCEIBGMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-2-8-18(16,17)13-11-5-3-4-10(9-11)6-7-12(14)15/h2-5,9,13H,1,6-8H2,(H,14,15).
What are the key properties of 3-[3-(prop-2-enylsulfonylamino)phenyl]propanoic acid?
3-[3-(prop-2-enylsulfonylamino)phenyl]propanoic acid has a molecular weight of 269.32 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(prop-2-enylsulfonylamino)phenyl]propanoic acid is sourced from PubChem (CID 115339509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).