3-[4-(1-cyanopropylsulfonylamino)phenyl]prop-2-enoic acid

C13H14N2O4S — CID 77071987

IUPAC3-[4-(1-cyanopropylsulfonylamino)phenyl]prop-2-enoic acid
SMILESCCC(C#N)S(=O)(=O)Nc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C13H14N2O4S/c1-2-12(9-14)20(18,19)15-11-6-3-10(4-7-11)5-8-13(16)17/h3-8,12,15H,2H2,1H3,(H,16,17)
InChIKeyKPCKSIJRFUBQJS-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.83
Rot. Bonds6

About 3-[4-(1-cyanopropylsulfonylamino)phenyl]prop-2-enoic acid

3-[4-(1-cyanopropylsulfonylamino)phenyl]prop-2-enoic acid (PubChem CID 77071987) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 3-[4-(1-cyanopropylsulfonylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(1-cyanopropylsulfonylamino)phenyl]prop-2-enoic acid
PubChem CID77071987
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name3-[4-(1-cyanopropylsulfonylamino)phenyl]prop-2-enoic acid
SMILESCCC(C#N)S(=O)(=O)Nc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C13H14N2O4S/c1-2-12(9-14)20(18,19)15-11-6-3-10(4-7-11)5-8-13(16)17/h3-8,12,15H,2H2,1H3,(H,16,17)
InChIKeyKPCKSIJRFUBQJS-UHFFFAOYSA-N
XLogP1.83
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-[1-(1-cyanoethylsulfonylamino)ethyl]phenyl]prop-2-enoic acid
CID 77072872
3-[4-(cyanomethylsulfamoyl)phenyl]prop-2-enoic acid
CID 60707798
3-[4-(cyclopropylmethylsulfonylamino)phenyl]prop-2-enoic acid
CID 77052404
3-[4-[(4-phenylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 4844260
3-[3-(propan-2-ylsulfonylamino)phenyl]prop-2-enoic acid
CID 54971187
3-[4-[(4-phenylphenyl)sulfonylamino]phenyl]prop-2-enoic acid
CID 67019636
(E)-3-[4-(propan-2-ylamino)phenyl]prop-2-enoic acid
CID 58866210
(E)-N-[(2R)-2-cyanopropyl]-N-ethyl-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 51983675
(E)-3-[4-[chloro(cyano)methyl]phenyl]prop-2-enoic acid
CID 25164777
ethanol;3-phenylprop-2-enoic acid
CID 158830805
3-[4-[(4-chlorophenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 67019619
(E)-3-[4-[1-(ethylsulfonylamino)ethyl]phenyl]prop-2-enoic acid
CID 109375021

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-cyanopropylsulfonylamino)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(1-cyanopropylsulfonylamino)phenyl]prop-2-enoic acid (CID 77071987) is 3-[4-(1-cyanopropylsulfonylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(1-cyanopropylsulfonylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(1-cyanopropylsulfonylamino)phenyl]prop-2-enoic acid is CCC(C#N)S(=O)(=O)Nc1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-[4-(1-cyanopropylsulfonylamino)phenyl]prop-2-enoic acid?
The InChIKey is KPCKSIJRFUBQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-2-12(9-14)20(18,19)15-11-6-3-10(4-7-11)5-8-13(16)17/h3-8,12,15H,2H2,1H3,(H,16,17).
What are the key properties of 3-[4-(1-cyanopropylsulfonylamino)phenyl]prop-2-enoic acid?
3-[4-(1-cyanopropylsulfonylamino)phenyl]prop-2-enoic acid has a molecular weight of 294.33 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-cyanopropylsulfonylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 77071987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).