N-[2-(2-fluorophenoxy)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide

C20H24FN3O4S — CID 24818036

IUPACN-[2-(2-fluorophenoxy)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCN1CCN(S(=O)(=O)c2cccc(C(=O)NCCOc3ccccc3F)c2)CC1
InChIInChI=1S/C20H24FN3O4S/c1-23-10-12-24(13-11-23)29(26,27)17-6-4-5-16(15-17)20(25)22-9-14-28-19-8-3-2-7-18(19)21/h2-8,15H,9-14H2,1H3,(H,22,25)
InChIKeyCHIUJQBPZPDYAT-UHFFFAOYSA-N
MW421.49 g/mol
LogP1.57
Rot. Bonds7

About N-[2-(2-fluorophenoxy)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide

N-[2-(2-fluorophenoxy)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide (PubChem CID 24818036) has the molecular formula C20H24FN3O4S and a molecular weight of 421.49 g/mol. Its IUPAC name is N-[2-(2-fluorophenoxy)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-[2-(2-fluorophenoxy)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
PubChem CID24818036
Molecular FormulaC20H24FN3O4S
Molecular Weight421.49 g/mol
Exact Mass421.15
IUPAC NameN-[2-(2-fluorophenoxy)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCN1CCN(S(=O)(=O)c2cccc(C(=O)NCCOc3ccccc3F)c2)CC1
InChIInChI=1S/C20H24FN3O4S/c1-23-10-12-24(13-11-23)29(26,27)17-6-4-5-16(15-17)20(25)22-9-14-28-19-8-3-2-7-18(19)21/h2-8,15H,9-14H2,1H3,(H,22,25)
InChIKeyCHIUJQBPZPDYAT-UHFFFAOYSA-N
XLogP1.57
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[2-(2-fluorophenoxy)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of N-[2-(2-fluorophenoxy)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide (CID 24818036) is N-[2-(2-fluorophenoxy)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-[2-(2-fluorophenoxy)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-[2-(2-fluorophenoxy)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide is CN1CCN(S(=O)(=O)c2cccc(C(=O)NCCOc3ccccc3F)c2)CC1.
What is the InChIKey of N-[2-(2-fluorophenoxy)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The InChIKey is CHIUJQBPZPDYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O4S/c1-23-10-12-24(13-11-23)29(26,27)17-6-4-5-16(15-17)20(25)22-9-14-28-19-8-3-2-7-18(19)21/h2-8,15H,9-14H2,1H3,(H,22,25).
What are the key properties of N-[2-(2-fluorophenoxy)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
N-[2-(2-fluorophenoxy)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide has a molecular weight of 421.49 g/mol, XLogP of 1.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-fluorophenoxy)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 24818036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).