cyanomethyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate

C15H18N2O4S — CID 2490089

IUPACcyanomethyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC#N)cc1
InChIInChI=1S/C15H18N2O4S/c1-3-17(4-2)22(19,20)14-8-5-13(6-9-14)7-10-15(18)21-12-11-16/h5-10H,3-4,12H2,1-2H3/b10-7+
InChIKeyRVBQZWWNFVBDPO-JXMROGBWSA-N
MW322.39 g/mol
LogP1.80
Rot. Bonds7

About cyanomethyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate

cyanomethyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate (PubChem CID 2490089) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is cyanomethyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namecyanomethyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
PubChem CID2490089
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Namecyanomethyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC#N)cc1
InChIInChI=1S/C15H18N2O4S/c1-3-17(4-2)22(19,20)14-8-5-13(6-9-14)7-10-15(18)21-12-11-16/h5-10H,3-4,12H2,1-2H3/b10-7+
InChIKeyRVBQZWWNFVBDPO-JXMROGBWSA-N
XLogP1.80
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyanomethyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
The IUPAC name of cyanomethyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate (CID 2490089) is cyanomethyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate.
What is the SMILES notation for cyanomethyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
The canonical SMILES for cyanomethyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate is CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC#N)cc1.
What is the InChIKey of cyanomethyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
The InChIKey is RVBQZWWNFVBDPO-JXMROGBWSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-3-17(4-2)22(19,20)14-8-5-13(6-9-14)7-10-15(18)21-12-11-16/h5-10H,3-4,12H2,1-2H3/b10-7+.
What are the key properties of cyanomethyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
cyanomethyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate has a molecular weight of 322.39 g/mol, XLogP of 1.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate is sourced from PubChem (CID 2490089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).