1-benzyl-7-(2-chloroethoxy)-5-fluoro-3-naphthalen-1-ylsulfonylindazole

C26H20ClFN2O3S — CID 151331368

IUPAC1-benzyl-7-(2-chloroethoxy)-5-fluoro-3-naphthalen-1-ylsulfonylindazole
SMILESO=S(=O)(c1cccc2ccccc12)c1nn(Cc2ccccc2)c2c(OCCCl)cc(F)cc12
InChIInChI=1S/C26H20ClFN2O3S/c27-13-14-33-23-16-20(28)15-22-25(23)30(17-18-7-2-1-3-8-18)29-26(22)34(31,32)24-12-6-10-19-9-4-5-11-21(19)24/h1-12,15-16H,13-14,17H2
InChIKeyOINKBBGABJCNSO-UHFFFAOYSA-N
MW494.98 g/mol
LogP5.83
Rot. Bonds7

About 1-benzyl-7-(2-chloroethoxy)-5-fluoro-3-naphthalen-1-ylsulfonylindazole

1-benzyl-7-(2-chloroethoxy)-5-fluoro-3-naphthalen-1-ylsulfonylindazole (PubChem CID 151331368) has the molecular formula C26H20ClFN2O3S and a molecular weight of 494.98 g/mol. Its IUPAC name is 1-benzyl-7-(2-chloroethoxy)-5-fluoro-3-naphthalen-1-ylsulfonylindazole.

Molecular Properties

Compound Name1-benzyl-7-(2-chloroethoxy)-5-fluoro-3-naphthalen-1-ylsulfonylindazole
PubChem CID151331368
Molecular FormulaC26H20ClFN2O3S
Molecular Weight494.98 g/mol
Exact Mass494.09
IUPAC Name1-benzyl-7-(2-chloroethoxy)-5-fluoro-3-naphthalen-1-ylsulfonylindazole
SMILESO=S(=O)(c1cccc2ccccc12)c1nn(Cc2ccccc2)c2c(OCCCl)cc(F)cc12
InChIInChI=1S/C26H20ClFN2O3S/c27-13-14-33-23-16-20(28)15-22-25(23)30(17-18-7-2-1-3-8-18)29-26(22)34(31,32)24-12-6-10-19-9-4-5-11-21(19)24/h1-12,15-16H,13-14,17H2
InChIKeyOINKBBGABJCNSO-UHFFFAOYSA-N
XLogP5.83
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.98
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-benzyl-7-(2-chloroethoxy)-5-fluoro-3-naphthalen-1-ylsulfonylindazole 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 1-benzyl-7-(2-chloroethoxy)-5-fluoro-3-naphthalen-1-ylsulfonylindazole?
The IUPAC name of 1-benzyl-7-(2-chloroethoxy)-5-fluoro-3-naphthalen-1-ylsulfonylindazole (CID 151331368) is 1-benzyl-7-(2-chloroethoxy)-5-fluoro-3-naphthalen-1-ylsulfonylindazole.
What is the SMILES notation for 1-benzyl-7-(2-chloroethoxy)-5-fluoro-3-naphthalen-1-ylsulfonylindazole?
The canonical SMILES for 1-benzyl-7-(2-chloroethoxy)-5-fluoro-3-naphthalen-1-ylsulfonylindazole is O=S(=O)(c1cccc2ccccc12)c1nn(Cc2ccccc2)c2c(OCCCl)cc(F)cc12.
What is the InChIKey of 1-benzyl-7-(2-chloroethoxy)-5-fluoro-3-naphthalen-1-ylsulfonylindazole?
The InChIKey is OINKBBGABJCNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClFN2O3S/c27-13-14-33-23-16-20(28)15-22-25(23)30(17-18-7-2-1-3-8-18)29-26(22)34(31,32)24-12-6-10-19-9-4-5-11-21(19)24/h1-12,15-16H,13-14,17H2.
What are the key properties of 1-benzyl-7-(2-chloroethoxy)-5-fluoro-3-naphthalen-1-ylsulfonylindazole?
1-benzyl-7-(2-chloroethoxy)-5-fluoro-3-naphthalen-1-ylsulfonylindazole has a molecular weight of 494.98 g/mol, XLogP of 5.83, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-7-(2-chloroethoxy)-5-fluoro-3-naphthalen-1-ylsulfonylindazole is sourced from PubChem (CID 151331368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).