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

C11H10N2O4S — CID 60707798

IUPAC3-[4-(cyanomethylsulfamoyl)phenyl]prop-2-enoic acid
SMILESN#CCNS(=O)(=O)c1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C11H10N2O4S/c12-7-8-13-18(16,17)10-4-1-9(2-5-10)3-6-11(14)15/h1-6,13H,8H2,(H,14,15)
InChIKeyPJCDUTMXEZDUKF-UHFFFAOYSA-N
MW266.28 g/mol
LogP0.59
Rot. Bonds5

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

3-[4-(cyanomethylsulfamoyl)phenyl]prop-2-enoic acid (PubChem CID 60707798) has the molecular formula C11H10N2O4S and a molecular weight of 266.28 g/mol. Its IUPAC name is 3-[4-(cyanomethylsulfamoyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(cyanomethylsulfamoyl)phenyl]prop-2-enoic acid
PubChem CID60707798
Molecular FormulaC11H10N2O4S
Molecular Weight266.28 g/mol
Exact Mass266.04
IUPAC Name3-[4-(cyanomethylsulfamoyl)phenyl]prop-2-enoic acid
SMILESN#CCNS(=O)(=O)c1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C11H10N2O4S/c12-7-8-13-18(16,17)10-4-1-9(2-5-10)3-6-11(14)15/h1-6,13H,8H2,(H,14,15)
InChIKeyPJCDUTMXEZDUKF-UHFFFAOYSA-N
XLogP0.59
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[2-(carbamoylamino)ethylsulfamoyl]phenyl]prop-2-enoic acid
CID 83112109
(E)-3-[4-(2-methoxypropylsulfamoyl)phenyl]prop-2-enoic acid
CID 102695662
(E)-3-[4-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 115358296
3-[4-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 77114458
(E)-3-[4-(2,2-dimethylbutylsulfamoyl)phenyl]prop-2-enoic acid
CID 103460325
(E)-3-[4-(2,2-difluoroethylsulfamoyl)phenyl]prop-2-enoic acid
CID 115405541
(E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 2345488
3-[4-[(3,4-dimethoxyphenyl)sulfonylamino]phenyl]prop-2-enoic acid
CID 67019607
3-[4-[(4-chlorophenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 67019619
(E)-3-[4-[2-(cyanomethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 29017763
(E)-3-[4-(2,2,2-trifluoroethoxysulfamoyl)phenyl]prop-2-enoic acid
CID 82712506
2-[[4-(3-hydroxyprop-1-enyl)phenyl]sulfonylamino]acetic acid
CID 169454184

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyanomethylsulfamoyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(cyanomethylsulfamoyl)phenyl]prop-2-enoic acid (CID 60707798) is 3-[4-(cyanomethylsulfamoyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(cyanomethylsulfamoyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(cyanomethylsulfamoyl)phenyl]prop-2-enoic acid is N#CCNS(=O)(=O)c1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-[4-(cyanomethylsulfamoyl)phenyl]prop-2-enoic acid?
The InChIKey is PJCDUTMXEZDUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4S/c12-7-8-13-18(16,17)10-4-1-9(2-5-10)3-6-11(14)15/h1-6,13H,8H2,(H,14,15).
What are the key properties of 3-[4-(cyanomethylsulfamoyl)phenyl]prop-2-enoic acid?
3-[4-(cyanomethylsulfamoyl)phenyl]prop-2-enoic acid has a molecular weight of 266.28 g/mol, XLogP of 0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyanomethylsulfamoyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 60707798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).