1,1-dioxo-N-[2-[2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethoxy]ethyl]-1-benzothiophene-2-carboxamide

C20H19F3N2O7S2 — CID 163196270

IUPAC1,1-dioxo-N-[2-[2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethoxy]ethyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NCCOCCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)C1=Cc2ccccc2S1(=O)=O
InChIInChI=1S/C20H19F3N2O7S2/c21-20(22,23)32-15-5-7-16(8-6-15)34(29,30)25-10-12-31-11-9-24-19(26)18-13-14-3-1-2-4-17(14)33(18,27)28/h1-8,13,25H,9-12H2,(H,24,26)
InChIKeyLOPHIWMZIIGDGK-UHFFFAOYSA-N
MW520.51 g/mol
LogP1.82
Rot. Bonds10

About 1,1-dioxo-N-[2-[2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethoxy]ethyl]-1-benzothiophene-2-carboxamide

1,1-dioxo-N-[2-[2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethoxy]ethyl]-1-benzothiophene-2-carboxamide (PubChem CID 163196270) has the molecular formula C20H19F3N2O7S2 and a molecular weight of 520.51 g/mol. Its IUPAC name is 1,1-dioxo-N-[2-[2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethoxy]ethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name1,1-dioxo-N-[2-[2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethoxy]ethyl]-1-benzothiophene-2-carboxamide
PubChem CID163196270
Molecular FormulaC20H19F3N2O7S2
Molecular Weight520.51 g/mol
Exact Mass520.06
IUPAC Name1,1-dioxo-N-[2-[2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethoxy]ethyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NCCOCCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)C1=Cc2ccccc2S1(=O)=O
InChIInChI=1S/C20H19F3N2O7S2/c21-20(22,23)32-15-5-7-16(8-6-15)34(29,30)25-10-12-31-11-9-24-19(26)18-13-14-3-1-2-4-17(14)33(18,27)28/h1-8,13,25H,9-12H2,(H,24,26)
InChIKeyLOPHIWMZIIGDGK-UHFFFAOYSA-N
XLogP1.82
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.51
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 1,1-dioxo-N-[2-[2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethoxy]ethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 1,1-dioxo-N-[2-[2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethoxy]ethyl]-1-benzothiophene-2-carboxamide (CID 163196270) is 1,1-dioxo-N-[2-[2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethoxy]ethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 1,1-dioxo-N-[2-[2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethoxy]ethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 1,1-dioxo-N-[2-[2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethoxy]ethyl]-1-benzothiophene-2-carboxamide is O=C(NCCOCCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)C1=Cc2ccccc2S1(=O)=O.
What is the InChIKey of 1,1-dioxo-N-[2-[2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethoxy]ethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is LOPHIWMZIIGDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O7S2/c21-20(22,23)32-15-5-7-16(8-6-15)34(29,30)25-10-12-31-11-9-24-19(26)18-13-14-3-1-2-4-17(14)33(18,27)28/h1-8,13,25H,9-12H2,(H,24,26).
What are the key properties of 1,1-dioxo-N-[2-[2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethoxy]ethyl]-1-benzothiophene-2-carboxamide?
1,1-dioxo-N-[2-[2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethoxy]ethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 520.51 g/mol, XLogP of 1.82, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-[2-[2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethoxy]ethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 163196270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).