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

C17H14F3NO4S — CID 155135938

IUPACmethyl (E)-3-[3-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C17H14F3NO4S/c1-25-16(22)10-5-12-3-2-4-15(11-12)26(23,24)21-14-8-6-13(7-9-14)17(18,19)20/h2-11,21H,1H3/b10-5+
InChIKeyVOQDMHXXOFZTRS-BJMVGYQFSA-N
MW385.36 g/mol
LogP3.69
Rot. Bonds5

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

methyl (E)-3-[3-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoate (PubChem CID 155135938) has the molecular formula C17H14F3NO4S and a molecular weight of 385.36 g/mol. Its IUPAC name is methyl (E)-3-[3-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoate
PubChem CID155135938
Molecular FormulaC17H14F3NO4S
Molecular Weight385.36 g/mol
Exact Mass385.06
IUPAC Namemethyl (E)-3-[3-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C17H14F3NO4S/c1-25-16(22)10-5-12-3-2-4-15(11-12)26(23,24)21-14-8-6-13(7-9-14)17(18,19)20/h2-11,21H,1H3/b10-5+
InChIKeyVOQDMHXXOFZTRS-BJMVGYQFSA-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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Related Compounds

methyl 3-[3-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enoate
CID 67019511
methyl (E)-3-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate
CID 20780474
methyl 3-[3-[(3-fluorophenyl)sulfamoyl]phenyl]prop-2-enoate
CID 67019528
methyl (Z)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5314584
3-acetyl-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 26970291
methyl 3-[4-(benzenesulfonamido)phenyl]prop-2-enoate
CID 67019618
3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzenesulfonate
CID 59145590
(E)-3-[3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid
CID 155125581
(E)-3-[3-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 22492405
N-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]acetamide
CID 2465067
3-propanoyl-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 112838614
3-[3-[(3,4-dimethoxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 67019506

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoate (CID 155135938) is methyl (E)-3-[3-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of methyl (E)-3-[3-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoate?
The InChIKey is VOQDMHXXOFZTRS-BJMVGYQFSA-N. The full InChI is InChI=1S/C17H14F3NO4S/c1-25-16(22)10-5-12-3-2-4-15(11-12)26(23,24)21-14-8-6-13(7-9-14)17(18,19)20/h2-11,21H,1H3/b10-5+.
What are the key properties of methyl (E)-3-[3-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoate?
methyl (E)-3-[3-[[4-(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 (E)-3-[3-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoate is sourced from PubChem (CID 155135938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).