methyl (E)-3-[3-(phenylsulfamoyl)phenyl]prop-2-enoate

C16H15NO4S — CID 20780482

IUPACmethyl (E)-3-[3-(phenylsulfamoyl)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1
InChIInChI=1S/C16H15NO4S/c1-21-16(18)11-10-13-6-5-9-15(12-13)22(19,20)17-14-7-3-2-4-8-14/h2-12,17H,1H3/b11-10+
InChIKeyDHTBNYJTBNLKDO-ZHACJKMWSA-N
MW317.37 g/mol
LogP2.67
Rot. Bonds5

About methyl (E)-3-[3-(phenylsulfamoyl)phenyl]prop-2-enoate

methyl (E)-3-[3-(phenylsulfamoyl)phenyl]prop-2-enoate (PubChem CID 20780482) has the molecular formula C16H15NO4S and a molecular weight of 317.37 g/mol. Its IUPAC name is methyl (E)-3-[3-(phenylsulfamoyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-(phenylsulfamoyl)phenyl]prop-2-enoate
PubChem CID20780482
Molecular FormulaC16H15NO4S
Molecular Weight317.37 g/mol
Exact Mass317.07
IUPAC Namemethyl (E)-3-[3-(phenylsulfamoyl)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1
InChIInChI=1S/C16H15NO4S/c1-21-16(18)11-10-13-6-5-9-15(12-13)22(19,20)17-14-7-3-2-4-8-14/h2-12,17H,1H3/b11-10+
InChIKeyDHTBNYJTBNLKDO-ZHACJKMWSA-N
XLogP2.67
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 methyl (E)-3-[3-(phenylsulfamoyl)phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-(phenylsulfamoyl)phenyl]prop-2-enoate (CID 20780482) is methyl (E)-3-[3-(phenylsulfamoyl)phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-(phenylsulfamoyl)phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-(phenylsulfamoyl)phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1.
What is the InChIKey of methyl (E)-3-[3-(phenylsulfamoyl)phenyl]prop-2-enoate?
The InChIKey is DHTBNYJTBNLKDO-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H15NO4S/c1-21-16(18)11-10-13-6-5-9-15(12-13)22(19,20)17-14-7-3-2-4-8-14/h2-12,17H,1H3/b11-10+.
What are the key properties of methyl (E)-3-[3-(phenylsulfamoyl)phenyl]prop-2-enoate?
methyl (E)-3-[3-(phenylsulfamoyl)phenyl]prop-2-enoate has a molecular weight of 317.37 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-(phenylsulfamoyl)phenyl]prop-2-enoate is sourced from PubChem (CID 20780482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).