2-[3-(trifluoromethyl)phenyl]sulfanylethyl 3-(methanesulfonamido)benzoate

C17H16F3NO4S2 — CID 4843768

IUPAC2-[3-(trifluoromethyl)phenyl]sulfanylethyl 3-(methanesulfonamido)benzoate
SMILESCS(=O)(=O)Nc1cccc(C(=O)OCCSc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C17H16F3NO4S2/c1-27(23,24)21-14-6-2-4-12(10-14)16(22)25-8-9-26-15-7-3-5-13(11-15)17(18,19)20/h2-7,10-11,21H,8-9H2,1H3
InChIKeyGNAOGWOMNAVBFF-UHFFFAOYSA-N
MW419.45 g/mol
LogP4.03
Rot. Bonds7

About 2-[3-(trifluoromethyl)phenyl]sulfanylethyl 3-(methanesulfonamido)benzoate

2-[3-(trifluoromethyl)phenyl]sulfanylethyl 3-(methanesulfonamido)benzoate (PubChem CID 4843768) has the molecular formula C17H16F3NO4S2 and a molecular weight of 419.45 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)phenyl]sulfanylethyl 3-(methanesulfonamido)benzoate.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)phenyl]sulfanylethyl 3-(methanesulfonamido)benzoate
PubChem CID4843768
Molecular FormulaC17H16F3NO4S2
Molecular Weight419.45 g/mol
Exact Mass419.05
IUPAC Name2-[3-(trifluoromethyl)phenyl]sulfanylethyl 3-(methanesulfonamido)benzoate
SMILESCS(=O)(=O)Nc1cccc(C(=O)OCCSc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C17H16F3NO4S2/c1-27(23,24)21-14-6-2-4-12(10-14)16(22)25-8-9-26-15-7-3-5-13(11-15)17(18,19)20/h2-7,10-11,21H,8-9H2,1H3
InChIKeyGNAOGWOMNAVBFF-UHFFFAOYSA-N
XLogP4.03
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)phenyl]sulfanylethyl 3-(methanesulfonamido)benzoate?
The IUPAC name of 2-[3-(trifluoromethyl)phenyl]sulfanylethyl 3-(methanesulfonamido)benzoate (CID 4843768) is 2-[3-(trifluoromethyl)phenyl]sulfanylethyl 3-(methanesulfonamido)benzoate.
What is the SMILES notation for 2-[3-(trifluoromethyl)phenyl]sulfanylethyl 3-(methanesulfonamido)benzoate?
The canonical SMILES for 2-[3-(trifluoromethyl)phenyl]sulfanylethyl 3-(methanesulfonamido)benzoate is CS(=O)(=O)Nc1cccc(C(=O)OCCSc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 2-[3-(trifluoromethyl)phenyl]sulfanylethyl 3-(methanesulfonamido)benzoate?
The InChIKey is GNAOGWOMNAVBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO4S2/c1-27(23,24)21-14-6-2-4-12(10-14)16(22)25-8-9-26-15-7-3-5-13(11-15)17(18,19)20/h2-7,10-11,21H,8-9H2,1H3.
What are the key properties of 2-[3-(trifluoromethyl)phenyl]sulfanylethyl 3-(methanesulfonamido)benzoate?
2-[3-(trifluoromethyl)phenyl]sulfanylethyl 3-(methanesulfonamido)benzoate has a molecular weight of 419.45 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)phenyl]sulfanylethyl 3-(methanesulfonamido)benzoate is sourced from PubChem (CID 4843768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).