[2-(trifluoromethyl)phenyl] 5-(acetamidomethyl)thiophene-2-sulfonate

C14H12F3NO4S2 — CID 52549969

IUPAC[2-(trifluoromethyl)phenyl] 5-(acetamidomethyl)thiophene-2-sulfonate
SMILESCC(=O)NCc1ccc(S(=O)(=O)Oc2ccccc2C(F)(F)F)s1
InChIInChI=1S/C14H12F3NO4S2/c1-9(19)18-8-10-6-7-13(23-10)24(20,21)22-12-5-3-2-4-11(12)14(15,16)17/h2-7H,8H2,1H3,(H,18,19)
InChIKeyKEINLOYILVIJMW-UHFFFAOYSA-N
MW379.38 g/mol
LogP3.17
Rot. Bonds5

About [2-(trifluoromethyl)phenyl] 5-(acetamidomethyl)thiophene-2-sulfonate

[2-(trifluoromethyl)phenyl] 5-(acetamidomethyl)thiophene-2-sulfonate (PubChem CID 52549969) has the molecular formula C14H12F3NO4S2 and a molecular weight of 379.38 g/mol. Its IUPAC name is [2-(trifluoromethyl)phenyl] 5-(acetamidomethyl)thiophene-2-sulfonate.

Molecular Properties

Compound Name[2-(trifluoromethyl)phenyl] 5-(acetamidomethyl)thiophene-2-sulfonate
PubChem CID52549969
Molecular FormulaC14H12F3NO4S2
Molecular Weight379.38 g/mol
Exact Mass379.02
IUPAC Name[2-(trifluoromethyl)phenyl] 5-(acetamidomethyl)thiophene-2-sulfonate
SMILESCC(=O)NCc1ccc(S(=O)(=O)Oc2ccccc2C(F)(F)F)s1
InChIInChI=1S/C14H12F3NO4S2/c1-9(19)18-8-10-6-7-13(23-10)24(20,21)22-12-5-3-2-4-11(12)14(15,16)17/h2-7H,8H2,1H3,(H,18,19)
InChIKeyKEINLOYILVIJMW-UHFFFAOYSA-N
XLogP3.17
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [2-(trifluoromethyl)phenyl] 5-(acetamidomethyl)thiophene-2-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-methoxybenzyl)-3-(thien-2-ylsulfonyl)propanamide
CID 3237297
2-[methyl(thiophen-2-ylsulfonyl)amino]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 18132658
N-[[2-(difluoromethoxy)phenyl]methyl]-3-(thiophen-2-ylsulfonylamino)propanamide
CID 18143881
N-[[2-(difluoromethoxy)phenyl]methyl]-2-[methyl(thiophen-2-ylsulfonyl)amino]acetamide
CID 18143910
(E)-3-[2-(difluoromethoxy)phenyl]-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]prop-2-enamide
CID 30449493
[3-(Trifluoromethyl)phenyl] 5-(acetamidomethyl)thiophene-2-sulfonate
CID 30963385
(3,4-Difluorophenyl) 5-(acetamidomethyl)thiophene-2-sulfonate
CID 30963855
N-[[5-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]sulfamoyl]thiophen-2-yl]methyl]acetamide
CID 31821739
2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 32261076
N-[[5-[[4-(difluoromethoxy)phenyl]methylsulfamoyl]thiophen-2-yl]methyl]acetamide
CID 39794772
[3,5-Bis(trifluoromethyl)phenyl] 5-(acetamidomethyl)thiophene-2-sulfonate
CID 39795235
N-[[2-(difluoromethoxy)phenyl]methyl]-2-(thiophen-2-ylsulfonylamino)acetamide
CID 40162007

Frequently Asked Questions

What is the IUPAC name of [2-(trifluoromethyl)phenyl] 5-(acetamidomethyl)thiophene-2-sulfonate?
The IUPAC name of [2-(trifluoromethyl)phenyl] 5-(acetamidomethyl)thiophene-2-sulfonate (CID 52549969) is [2-(trifluoromethyl)phenyl] 5-(acetamidomethyl)thiophene-2-sulfonate.
What is the SMILES notation for [2-(trifluoromethyl)phenyl] 5-(acetamidomethyl)thiophene-2-sulfonate?
The canonical SMILES for [2-(trifluoromethyl)phenyl] 5-(acetamidomethyl)thiophene-2-sulfonate is CC(=O)NCc1ccc(S(=O)(=O)Oc2ccccc2C(F)(F)F)s1.
What is the InChIKey of [2-(trifluoromethyl)phenyl] 5-(acetamidomethyl)thiophene-2-sulfonate?
The InChIKey is KEINLOYILVIJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO4S2/c1-9(19)18-8-10-6-7-13(23-10)24(20,21)22-12-5-3-2-4-11(12)14(15,16)17/h2-7H,8H2,1H3,(H,18,19).
What are the key properties of [2-(trifluoromethyl)phenyl] 5-(acetamidomethyl)thiophene-2-sulfonate?
[2-(trifluoromethyl)phenyl] 5-(acetamidomethyl)thiophene-2-sulfonate has a molecular weight of 379.38 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethyl)phenyl] 5-(acetamidomethyl)thiophene-2-sulfonate is sourced from PubChem (CID 52549969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).