N-(2-ethoxyphenyl)-4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide

C24H25FN4O4S — CID 5082469

IUPACN-(2-ethoxyphenyl)-4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide
SMILESCCOc1ccccc1NC(=O)c1ccc(F)c(S(=O)(=O)N2CCN(c3ccccn3)CC2)c1
InChIInChI=1S/C24H25FN4O4S/c1-2-33-21-8-4-3-7-20(21)27-24(30)18-10-11-19(25)22(17-18)34(31,32)29-15-13-28(14-16-29)23-9-5-6-12-26-23/h3-12,17H,2,13-16H2,1H3,(H,27,30)
InChIKeyJHZCAKXMUCUCPS-UHFFFAOYSA-N
MW484.55 g/mol
LogP3.38
Rot. Bonds7

About N-(2-ethoxyphenyl)-4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide

N-(2-ethoxyphenyl)-4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide (PubChem CID 5082469) has the molecular formula C24H25FN4O4S and a molecular weight of 484.55 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-(2-ethoxyphenyl)-4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide
PubChem CID5082469
Molecular FormulaC24H25FN4O4S
Molecular Weight484.55 g/mol
Exact Mass484.16
IUPAC NameN-(2-ethoxyphenyl)-4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide
SMILESCCOc1ccccc1NC(=O)c1ccc(F)c(S(=O)(=O)N2CCN(c3ccccn3)CC2)c1
InChIInChI=1S/C24H25FN4O4S/c1-2-33-21-8-4-3-7-20(21)27-24(30)18-10-11-19(25)22(17-18)34(31,32)29-15-13-28(14-16-29)23-9-5-6-12-26-23/h3-12,17H,2,13-16H2,1H3,(H,27,30)
InChIKeyJHZCAKXMUCUCPS-UHFFFAOYSA-N
XLogP3.38
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyphenyl)-4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of N-(2-ethoxyphenyl)-4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide (CID 5082469) is N-(2-ethoxyphenyl)-4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-(2-ethoxyphenyl)-4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-(2-ethoxyphenyl)-4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide is CCOc1ccccc1NC(=O)c1ccc(F)c(S(=O)(=O)N2CCN(c3ccccn3)CC2)c1.
What is the InChIKey of N-(2-ethoxyphenyl)-4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide?
The InChIKey is JHZCAKXMUCUCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O4S/c1-2-33-21-8-4-3-7-20(21)27-24(30)18-10-11-19(25)22(17-18)34(31,32)29-15-13-28(14-16-29)23-9-5-6-12-26-23/h3-12,17H,2,13-16H2,1H3,(H,27,30).
What are the key properties of N-(2-ethoxyphenyl)-4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide?
N-(2-ethoxyphenyl)-4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide has a molecular weight of 484.55 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyphenyl)-4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 5082469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).