N-(2-ethoxyphenyl)-4-fluoro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide

C25H25F2N3O4S — CID 5082472

IUPACN-(2-ethoxyphenyl)-4-fluoro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide
SMILESCCOc1ccccc1NC(=O)c1ccc(F)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C25H25F2N3O4S/c1-2-34-23-6-4-3-5-22(23)28-25(31)18-7-12-21(27)24(17-18)35(32,33)30-15-13-29(14-16-30)20-10-8-19(26)9-11-20/h3-12,17H,2,13-16H2,1H3,(H,28,31)
InChIKeyQKQOLXMNIDMVQI-UHFFFAOYSA-N
MW501.56 g/mol
LogP4.13
Rot. Bonds7

About N-(2-ethoxyphenyl)-4-fluoro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide

N-(2-ethoxyphenyl)-4-fluoro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide (PubChem CID 5082472) has the molecular formula C25H25F2N3O4S and a molecular weight of 501.56 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-4-fluoro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-(2-ethoxyphenyl)-4-fluoro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide
PubChem CID5082472
Molecular FormulaC25H25F2N3O4S
Molecular Weight501.56 g/mol
Exact Mass501.15
IUPAC NameN-(2-ethoxyphenyl)-4-fluoro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide
SMILESCCOc1ccccc1NC(=O)c1ccc(F)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C25H25F2N3O4S/c1-2-34-23-6-4-3-5-22(23)28-25(31)18-7-12-21(27)24(17-18)35(32,33)30-15-13-29(14-16-30)20-10-8-19(26)9-11-20/h3-12,17H,2,13-16H2,1H3,(H,28,31)
InChIKeyQKQOLXMNIDMVQI-UHFFFAOYSA-N
XLogP4.13
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyphenyl)-4-fluoro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide?
The IUPAC name of N-(2-ethoxyphenyl)-4-fluoro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide (CID 5082472) is N-(2-ethoxyphenyl)-4-fluoro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide.
What is the SMILES notation for N-(2-ethoxyphenyl)-4-fluoro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide?
The canonical SMILES for N-(2-ethoxyphenyl)-4-fluoro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide is CCOc1ccccc1NC(=O)c1ccc(F)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1.
What is the InChIKey of N-(2-ethoxyphenyl)-4-fluoro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide?
The InChIKey is QKQOLXMNIDMVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N3O4S/c1-2-34-23-6-4-3-5-22(23)28-25(31)18-7-12-21(27)24(17-18)35(32,33)30-15-13-29(14-16-30)20-10-8-19(26)9-11-20/h3-12,17H,2,13-16H2,1H3,(H,28,31).
What are the key properties of N-(2-ethoxyphenyl)-4-fluoro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide?
N-(2-ethoxyphenyl)-4-fluoro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide has a molecular weight of 501.56 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyphenyl)-4-fluoro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 5082472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).