4-fluoro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-benzothiophene-2-carboxamide

C19H17FN2O4S2 — CID 29264940

IUPAC4-fluoro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1O)c1cc2c(F)cccc2s1
InChIInChI=1S/C19H17FN2O4S2/c20-14-4-3-5-17-13(14)11-18(27-17)19(24)21-15-10-12(6-7-16(15)23)28(25,26)22-8-1-2-9-22/h3-7,10-11,23H,1-2,8-9H2,(H,21,24)
InChIKeyXEKABAGVXFARDE-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.78
Rot. Bonds4

About 4-fluoro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-benzothiophene-2-carboxamide

4-fluoro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-benzothiophene-2-carboxamide (PubChem CID 29264940) has the molecular formula C19H17FN2O4S2 and a molecular weight of 420.49 g/mol. Its IUPAC name is 4-fluoro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-benzothiophene-2-carboxamide
PubChem CID29264940
Molecular FormulaC19H17FN2O4S2
Molecular Weight420.49 g/mol
Exact Mass420.06
IUPAC Name4-fluoro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1O)c1cc2c(F)cccc2s1
InChIInChI=1S/C19H17FN2O4S2/c20-14-4-3-5-17-13(14)11-18(27-17)19(24)21-15-10-12(6-7-16(15)23)28(25,26)22-8-1-2-9-22/h3-7,10-11,23H,1-2,8-9H2,(H,21,24)
InChIKeyXEKABAGVXFARDE-UHFFFAOYSA-N
XLogP3.78
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-fluoro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-benzothiophene-2-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 4-fluoro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-benzothiophene-2-carboxamide (CID 29264940) is 4-fluoro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 4-fluoro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 4-fluoro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-benzothiophene-2-carboxamide is O=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1O)c1cc2c(F)cccc2s1.
What is the InChIKey of 4-fluoro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-benzothiophene-2-carboxamide?
The InChIKey is XEKABAGVXFARDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O4S2/c20-14-4-3-5-17-13(14)11-18(27-17)19(24)21-15-10-12(6-7-16(15)23)28(25,26)22-8-1-2-9-22/h3-7,10-11,23H,1-2,8-9H2,(H,21,24).
What are the key properties of 4-fluoro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-benzothiophene-2-carboxamide?
4-fluoro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-benzothiophene-2-carboxamide has a molecular weight of 420.49 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 29264940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).