methyl 2-(benzenesulfonamido)-4-phenyl-2-(trifluoromethyl)pent-4-enoate

C19H18F3NO4S — CID 4213097

IUPACmethyl 2-(benzenesulfonamido)-4-phenyl-2-(trifluoromethyl)pent-4-enoate
SMILESC=C(CC(NS(=O)(=O)c1ccccc1)(C(=O)OC)C(F)(F)F)c1ccccc1
InChIInChI=1S/C19H18F3NO4S/c1-14(15-9-5-3-6-10-15)13-18(17(24)27-2,19(20,21)22)23-28(25,26)16-11-7-4-8-12-16/h3-12,23H,1,13H2,2H3
InChIKeyOQLLEFLMHIXYKZ-UHFFFAOYSA-N
MW413.42 g/mol
LogP3.54
Rot. Bonds7

About methyl 2-(benzenesulfonamido)-4-phenyl-2-(trifluoromethyl)pent-4-enoate

methyl 2-(benzenesulfonamido)-4-phenyl-2-(trifluoromethyl)pent-4-enoate (PubChem CID 4213097) has the molecular formula C19H18F3NO4S and a molecular weight of 413.42 g/mol. Its IUPAC name is methyl 2-(benzenesulfonamido)-4-phenyl-2-(trifluoromethyl)pent-4-enoate.

Molecular Properties

Compound Namemethyl 2-(benzenesulfonamido)-4-phenyl-2-(trifluoromethyl)pent-4-enoate
PubChem CID4213097
Molecular FormulaC19H18F3NO4S
Molecular Weight413.42 g/mol
Exact Mass413.09
IUPAC Namemethyl 2-(benzenesulfonamido)-4-phenyl-2-(trifluoromethyl)pent-4-enoate
SMILESC=C(CC(NS(=O)(=O)c1ccccc1)(C(=O)OC)C(F)(F)F)c1ccccc1
InChIInChI=1S/C19H18F3NO4S/c1-14(15-9-5-3-6-10-15)13-18(17(24)27-2,19(20,21)22)23-28(25,26)16-11-7-4-8-12-16/h3-12,23H,1,13H2,2H3
InChIKeyOQLLEFLMHIXYKZ-UHFFFAOYSA-N
XLogP3.54
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzenesulfonamido)-4-phenyl-2-(trifluoromethyl)pent-4-enoate?
The IUPAC name of methyl 2-(benzenesulfonamido)-4-phenyl-2-(trifluoromethyl)pent-4-enoate (CID 4213097) is methyl 2-(benzenesulfonamido)-4-phenyl-2-(trifluoromethyl)pent-4-enoate.
What is the SMILES notation for methyl 2-(benzenesulfonamido)-4-phenyl-2-(trifluoromethyl)pent-4-enoate?
The canonical SMILES for methyl 2-(benzenesulfonamido)-4-phenyl-2-(trifluoromethyl)pent-4-enoate is C=C(CC(NS(=O)(=O)c1ccccc1)(C(=O)OC)C(F)(F)F)c1ccccc1.
What is the InChIKey of methyl 2-(benzenesulfonamido)-4-phenyl-2-(trifluoromethyl)pent-4-enoate?
The InChIKey is OQLLEFLMHIXYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO4S/c1-14(15-9-5-3-6-10-15)13-18(17(24)27-2,19(20,21)22)23-28(25,26)16-11-7-4-8-12-16/h3-12,23H,1,13H2,2H3.
What are the key properties of methyl 2-(benzenesulfonamido)-4-phenyl-2-(trifluoromethyl)pent-4-enoate?
methyl 2-(benzenesulfonamido)-4-phenyl-2-(trifluoromethyl)pent-4-enoate has a molecular weight of 413.42 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzenesulfonamido)-4-phenyl-2-(trifluoromethyl)pent-4-enoate is sourced from PubChem (CID 4213097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).