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

C14H16F3NO4S — CID 3902391

IUPACmethyl 2-(benzenesulfonamido)-4-methyl-2-(trifluoromethyl)pent-4-enoate
SMILESC=C(C)CC(NS(=O)(=O)c1ccccc1)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C14H16F3NO4S/c1-10(2)9-13(12(19)22-3,14(15,16)17)18-23(20,21)11-7-5-4-6-8-11/h4-8,18H,1,9H2,2-3H3
InChIKeyVMMMUNRZXHCEOQ-UHFFFAOYSA-N
MW351.35 g/mol
LogP2.41
Rot. Bonds6

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

methyl 2-(benzenesulfonamido)-4-methyl-2-(trifluoromethyl)pent-4-enoate (PubChem CID 3902391) has the molecular formula C14H16F3NO4S and a molecular weight of 351.35 g/mol. Its IUPAC name is methyl 2-(benzenesulfonamido)-4-methyl-2-(trifluoromethyl)pent-4-enoate.

Molecular Properties

Compound Namemethyl 2-(benzenesulfonamido)-4-methyl-2-(trifluoromethyl)pent-4-enoate
PubChem CID3902391
Molecular FormulaC14H16F3NO4S
Molecular Weight351.35 g/mol
Exact Mass351.08
IUPAC Namemethyl 2-(benzenesulfonamido)-4-methyl-2-(trifluoromethyl)pent-4-enoate
SMILESC=C(C)CC(NS(=O)(=O)c1ccccc1)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C14H16F3NO4S/c1-10(2)9-13(12(19)22-3,14(15,16)17)18-23(20,21)11-7-5-4-6-8-11/h4-8,18H,1,9H2,2-3H3
InChIKeyVMMMUNRZXHCEOQ-UHFFFAOYSA-N
XLogP2.41
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzenesulfonamido)-4-methyl-2-(trifluoromethyl)pent-4-enoate?
The IUPAC name of methyl 2-(benzenesulfonamido)-4-methyl-2-(trifluoromethyl)pent-4-enoate (CID 3902391) is methyl 2-(benzenesulfonamido)-4-methyl-2-(trifluoromethyl)pent-4-enoate.
What is the SMILES notation for methyl 2-(benzenesulfonamido)-4-methyl-2-(trifluoromethyl)pent-4-enoate?
The canonical SMILES for methyl 2-(benzenesulfonamido)-4-methyl-2-(trifluoromethyl)pent-4-enoate is C=C(C)CC(NS(=O)(=O)c1ccccc1)(C(=O)OC)C(F)(F)F.
What is the InChIKey of methyl 2-(benzenesulfonamido)-4-methyl-2-(trifluoromethyl)pent-4-enoate?
The InChIKey is VMMMUNRZXHCEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO4S/c1-10(2)9-13(12(19)22-3,14(15,16)17)18-23(20,21)11-7-5-4-6-8-11/h4-8,18H,1,9H2,2-3H3.
What are the key properties of methyl 2-(benzenesulfonamido)-4-methyl-2-(trifluoromethyl)pent-4-enoate?
methyl 2-(benzenesulfonamido)-4-methyl-2-(trifluoromethyl)pent-4-enoate has a molecular weight of 351.35 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzenesulfonamido)-4-methyl-2-(trifluoromethyl)pent-4-enoate is sourced from PubChem (CID 3902391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).