N-[2-(6-fluoro-3,4-dihydro-1H-isochromen-1-yl)ethyl]-N-piperazin-1-ylbenzenesulfonamide

C21H26FN3O3S — CID 23210061

IUPACN-[2-(6-fluoro-3,4-dihydro-1H-isochromen-1-yl)ethyl]-N-piperazin-1-ylbenzenesulfonamide
SMILESO=S(=O)(c1ccccc1)N(CCC1OCCc2cc(F)ccc21)N1CCNCC1
InChIInChI=1S/C21H26FN3O3S/c22-18-6-7-20-17(16-18)9-15-28-21(20)8-12-25(24-13-10-23-11-14-24)29(26,27)19-4-2-1-3-5-19/h1-7,16,21,23H,8-15H2
InChIKeyANKJQSUYDRHQOO-UHFFFAOYSA-N
MW419.52 g/mol
LogP2.34
Rot. Bonds6

About N-[2-(6-fluoro-3,4-dihydro-1H-isochromen-1-yl)ethyl]-N-piperazin-1-ylbenzenesulfonamide

N-[2-(6-fluoro-3,4-dihydro-1H-isochromen-1-yl)ethyl]-N-piperazin-1-ylbenzenesulfonamide (PubChem CID 23210061) has the molecular formula C21H26FN3O3S and a molecular weight of 419.52 g/mol. Its IUPAC name is N-[2-(6-fluoro-3,4-dihydro-1H-isochromen-1-yl)ethyl]-N-piperazin-1-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(6-fluoro-3,4-dihydro-1H-isochromen-1-yl)ethyl]-N-piperazin-1-ylbenzenesulfonamide
PubChem CID23210061
Molecular FormulaC21H26FN3O3S
Molecular Weight419.52 g/mol
Exact Mass419.17
IUPAC NameN-[2-(6-fluoro-3,4-dihydro-1H-isochromen-1-yl)ethyl]-N-piperazin-1-ylbenzenesulfonamide
SMILESO=S(=O)(c1ccccc1)N(CCC1OCCc2cc(F)ccc21)N1CCNCC1
InChIInChI=1S/C21H26FN3O3S/c22-18-6-7-20-17(16-18)9-15-28-21(20)8-12-25(24-13-10-23-11-14-24)29(26,27)19-4-2-1-3-5-19/h1-7,16,21,23H,8-15H2
InChIKeyANKJQSUYDRHQOO-UHFFFAOYSA-N
XLogP2.34
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(6-fluoro-3,4-dihydro-1H-isochromen-1-yl)ethyl]-N-piperazin-1-ylbenzenesulfonamide?
The IUPAC name of N-[2-(6-fluoro-3,4-dihydro-1H-isochromen-1-yl)ethyl]-N-piperazin-1-ylbenzenesulfonamide (CID 23210061) is N-[2-(6-fluoro-3,4-dihydro-1H-isochromen-1-yl)ethyl]-N-piperazin-1-ylbenzenesulfonamide.
What is the SMILES notation for N-[2-(6-fluoro-3,4-dihydro-1H-isochromen-1-yl)ethyl]-N-piperazin-1-ylbenzenesulfonamide?
The canonical SMILES for N-[2-(6-fluoro-3,4-dihydro-1H-isochromen-1-yl)ethyl]-N-piperazin-1-ylbenzenesulfonamide is O=S(=O)(c1ccccc1)N(CCC1OCCc2cc(F)ccc21)N1CCNCC1.
What is the InChIKey of N-[2-(6-fluoro-3,4-dihydro-1H-isochromen-1-yl)ethyl]-N-piperazin-1-ylbenzenesulfonamide?
The InChIKey is ANKJQSUYDRHQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O3S/c22-18-6-7-20-17(16-18)9-15-28-21(20)8-12-25(24-13-10-23-11-14-24)29(26,27)19-4-2-1-3-5-19/h1-7,16,21,23H,8-15H2.
What are the key properties of N-[2-(6-fluoro-3,4-dihydro-1H-isochromen-1-yl)ethyl]-N-piperazin-1-ylbenzenesulfonamide?
N-[2-(6-fluoro-3,4-dihydro-1H-isochromen-1-yl)ethyl]-N-piperazin-1-ylbenzenesulfonamide has a molecular weight of 419.52 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-fluoro-3,4-dihydro-1H-isochromen-1-yl)ethyl]-N-piperazin-1-ylbenzenesulfonamide is sourced from PubChem (CID 23210061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).