methyl (Z)-3-[4-[[2-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoate

C17H14F3NO4S — CID 97359671

IUPACmethyl (Z)-3-[4-[[2-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C\c1ccc(S(=O)(=O)Nc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C17H14F3NO4S/c1-25-16(22)11-8-12-6-9-13(10-7-12)26(23,24)21-15-5-3-2-4-14(15)17(18,19)20/h2-11,21H,1H3/b11-8-
InChIKeyATOGDVXCPRHDMP-FLIBITNWSA-N
MW385.36 g/mol
LogP3.69
Rot. Bonds5

About methyl (Z)-3-[4-[[2-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoate

methyl (Z)-3-[4-[[2-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoate (PubChem CID 97359671) has the molecular formula C17H14F3NO4S and a molecular weight of 385.36 g/mol. Its IUPAC name is methyl (Z)-3-[4-[[2-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-[4-[[2-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoate
PubChem CID97359671
Molecular FormulaC17H14F3NO4S
Molecular Weight385.36 g/mol
Exact Mass385.06
IUPAC Namemethyl (Z)-3-[4-[[2-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C\c1ccc(S(=O)(=O)Nc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C17H14F3NO4S/c1-25-16(22)11-8-12-6-9-13(10-7-12)26(23,24)21-15-5-3-2-4-14(15)17(18,19)20/h2-11,21H,1H3/b11-8-
InChIKeyATOGDVXCPRHDMP-FLIBITNWSA-N
XLogP3.69
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.36
LogP ≤ 53.69
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 (Z)-3-[4-[[2-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (Z)-3-[4-[[2-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoate (CID 97359671) is methyl (Z)-3-[4-[[2-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-[4-[[2-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (Z)-3-[4-[[2-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoate is COC(=O)/C=C\c1ccc(S(=O)(=O)Nc2ccccc2C(F)(F)F)cc1.
What is the InChIKey of methyl (Z)-3-[4-[[2-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoate?
The InChIKey is ATOGDVXCPRHDMP-FLIBITNWSA-N. The full InChI is InChI=1S/C17H14F3NO4S/c1-25-16(22)11-8-12-6-9-13(10-7-12)26(23,24)21-15-5-3-2-4-14(15)17(18,19)20/h2-11,21H,1H3/b11-8-.
What are the key properties of methyl (Z)-3-[4-[[2-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoate?
methyl (Z)-3-[4-[[2-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoate has a molecular weight of 385.36 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-[4-[[2-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoate is sourced from PubChem (CID 97359671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).