5-fluoro-3-methyl-N-[[1-(2-naphthalen-1-yloxyethyl)pyrrolidin-3-yl]methyl]-1-benzothiophene-2-sulfonamide

C26H27FN2O3S2 — CID 71151742

IUPAC5-fluoro-3-methyl-N-[[1-(2-naphthalen-1-yloxyethyl)pyrrolidin-3-yl]methyl]-1-benzothiophene-2-sulfonamide
SMILESCc1c(S(=O)(=O)NCC2CCN(CCOc3cccc4ccccc34)C2)sc2ccc(F)cc12
InChIInChI=1S/C26H27FN2O3S2/c1-18-23-15-21(27)9-10-25(23)33-26(18)34(30,31)28-16-19-11-12-29(17-19)13-14-32-24-8-4-6-20-5-2-3-7-22(20)24/h2-10,15,19,28H,11-14,16-17H2,1H3
InChIKeyYROIYAWUHLHFID-UHFFFAOYSA-N
MW498.65 g/mol
LogP5.18
Rot. Bonds8

About 5-fluoro-3-methyl-N-[[1-(2-naphthalen-1-yloxyethyl)pyrrolidin-3-yl]methyl]-1-benzothiophene-2-sulfonamide

5-fluoro-3-methyl-N-[[1-(2-naphthalen-1-yloxyethyl)pyrrolidin-3-yl]methyl]-1-benzothiophene-2-sulfonamide (PubChem CID 71151742) has the molecular formula C26H27FN2O3S2 and a molecular weight of 498.65 g/mol. Its IUPAC name is 5-fluoro-3-methyl-N-[[1-(2-naphthalen-1-yloxyethyl)pyrrolidin-3-yl]methyl]-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-fluoro-3-methyl-N-[[1-(2-naphthalen-1-yloxyethyl)pyrrolidin-3-yl]methyl]-1-benzothiophene-2-sulfonamide
PubChem CID71151742
Molecular FormulaC26H27FN2O3S2
Molecular Weight498.65 g/mol
Exact Mass498.14
IUPAC Name5-fluoro-3-methyl-N-[[1-(2-naphthalen-1-yloxyethyl)pyrrolidin-3-yl]methyl]-1-benzothiophene-2-sulfonamide
SMILESCc1c(S(=O)(=O)NCC2CCN(CCOc3cccc4ccccc34)C2)sc2ccc(F)cc12
InChIInChI=1S/C26H27FN2O3S2/c1-18-23-15-21(27)9-10-25(23)33-26(18)34(30,31)28-16-19-11-12-29(17-19)13-14-32-24-8-4-6-20-5-2-3-7-22(20)24/h2-10,15,19,28H,11-14,16-17H2,1H3
InChIKeyYROIYAWUHLHFID-UHFFFAOYSA-N
XLogP5.18
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.65
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-fluoro-3-methyl-N-[[1-(2-naphthalen-1-yloxyethyl)pyrrolidin-3-yl]methyl]-1-benzothiophene-2-sulfonamide 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 5-fluoro-3-methyl-N-[[1-(2-naphthalen-1-yloxyethyl)pyrrolidin-3-yl]methyl]-1-benzothiophene-2-sulfonamide?
The IUPAC name of 5-fluoro-3-methyl-N-[[1-(2-naphthalen-1-yloxyethyl)pyrrolidin-3-yl]methyl]-1-benzothiophene-2-sulfonamide (CID 71151742) is 5-fluoro-3-methyl-N-[[1-(2-naphthalen-1-yloxyethyl)pyrrolidin-3-yl]methyl]-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for 5-fluoro-3-methyl-N-[[1-(2-naphthalen-1-yloxyethyl)pyrrolidin-3-yl]methyl]-1-benzothiophene-2-sulfonamide?
The canonical SMILES for 5-fluoro-3-methyl-N-[[1-(2-naphthalen-1-yloxyethyl)pyrrolidin-3-yl]methyl]-1-benzothiophene-2-sulfonamide is Cc1c(S(=O)(=O)NCC2CCN(CCOc3cccc4ccccc34)C2)sc2ccc(F)cc12.
What is the InChIKey of 5-fluoro-3-methyl-N-[[1-(2-naphthalen-1-yloxyethyl)pyrrolidin-3-yl]methyl]-1-benzothiophene-2-sulfonamide?
The InChIKey is YROIYAWUHLHFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O3S2/c1-18-23-15-21(27)9-10-25(23)33-26(18)34(30,31)28-16-19-11-12-29(17-19)13-14-32-24-8-4-6-20-5-2-3-7-22(20)24/h2-10,15,19,28H,11-14,16-17H2,1H3.
What are the key properties of 5-fluoro-3-methyl-N-[[1-(2-naphthalen-1-yloxyethyl)pyrrolidin-3-yl]methyl]-1-benzothiophene-2-sulfonamide?
5-fluoro-3-methyl-N-[[1-(2-naphthalen-1-yloxyethyl)pyrrolidin-3-yl]methyl]-1-benzothiophene-2-sulfonamide has a molecular weight of 498.65 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-methyl-N-[[1-(2-naphthalen-1-yloxyethyl)pyrrolidin-3-yl]methyl]-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 71151742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).