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

C13H15NO4S — CID 77052404

IUPAC3-[4-(cyclopropylmethylsulfonylamino)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(NS(=O)(=O)CC2CC2)cc1
InChIInChI=1S/C13H15NO4S/c15-13(16)8-5-10-3-6-12(7-4-10)14-19(17,18)9-11-1-2-11/h3-8,11,14H,1-2,9H2,(H,15,16)
InChIKeyBVMBSGGBZVQJDN-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.94
Rot. Bonds6

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

3-[4-(cyclopropylmethylsulfonylamino)phenyl]prop-2-enoic acid (PubChem CID 77052404) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 3-[4-(cyclopropylmethylsulfonylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(cyclopropylmethylsulfonylamino)phenyl]prop-2-enoic acid
PubChem CID77052404
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name3-[4-(cyclopropylmethylsulfonylamino)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(NS(=O)(=O)CC2CC2)cc1
InChIInChI=1S/C13H15NO4S/c15-13(16)8-5-10-3-6-12(7-4-10)14-19(17,18)9-11-1-2-11/h3-8,11,14H,1-2,9H2,(H,15,16)
InChIKeyBVMBSGGBZVQJDN-UHFFFAOYSA-N
XLogP1.94
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(cyclopropylmethylsulfonylamino)methyl]phenyl]prop-2-enoic acid
CID 77052504
3-[4-(cyclopropylmethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid
CID 77052484
3-[5-(cyclopropylmethylsulfonylamino)-2-methylphenyl]prop-2-enoic acid
CID 77052514
3-[4-(cyclopropylmethylcarbamoylamino)phenyl]prop-2-enoic acid
CID 61182833
3-[4-[(4-methylcyclohexyl)methylamino]phenyl]prop-2-enoic acid
CID 57114204
(E)-3-[4-[(2-cyclobutylacetyl)amino]phenyl]prop-2-enoic acid
CID 103925644
3-[4-[bis(cyclopropylmethyl)amino]phenyl]prop-2-enoic acid
CID 77022676
3-[4-[(4-chlorophenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 67019619
3-[4-(1-cyanopropylsulfonylamino)phenyl]prop-2-enoic acid
CID 77071987
3-[4-[(4-phenylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 4844260
3-[4-[(4-phenylphenyl)sulfonylamino]phenyl]prop-2-enoic acid
CID 67019636
3-[4-[[bis(cyclopropylmethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 77022662

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclopropylmethylsulfonylamino)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(cyclopropylmethylsulfonylamino)phenyl]prop-2-enoic acid (CID 77052404) is 3-[4-(cyclopropylmethylsulfonylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(cyclopropylmethylsulfonylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(cyclopropylmethylsulfonylamino)phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(NS(=O)(=O)CC2CC2)cc1.
What is the InChIKey of 3-[4-(cyclopropylmethylsulfonylamino)phenyl]prop-2-enoic acid?
The InChIKey is BVMBSGGBZVQJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c15-13(16)8-5-10-3-6-12(7-4-10)14-19(17,18)9-11-1-2-11/h3-8,11,14H,1-2,9H2,(H,15,16).
What are the key properties of 3-[4-(cyclopropylmethylsulfonylamino)phenyl]prop-2-enoic acid?
3-[4-(cyclopropylmethylsulfonylamino)phenyl]prop-2-enoic acid has a molecular weight of 281.33 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclopropylmethylsulfonylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 77052404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).