N-(2,4-difluorophenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide

C18H19F3N3O3S+ — CID 5181353

IUPACN-(2,4-difluorophenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
SMILESO=C(C[NH+]1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccc(F)cc1F
InChIInChI=1S/C18H18F3N3O3S/c19-13-1-4-15(5-2-13)28(26,27)24-9-7-23(8-10-24)12-18(25)22-17-6-3-14(20)11-16(17)21/h1-6,11H,7-10,12H2,(H,22,25)/p+1
InChIKeyILHUOPQLXCIMCC-UHFFFAOYSA-O
MW414.43 g/mol
LogP0.63
Rot. Bonds5

About N-(2,4-difluorophenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide

N-(2,4-difluorophenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide (PubChem CID 5181353) has the molecular formula C18H19F3N3O3S+ and a molecular weight of 414.43 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
PubChem CID5181353
Molecular FormulaC18H19F3N3O3S+
Molecular Weight414.43 g/mol
Exact Mass414.11
IUPAC NameN-(2,4-difluorophenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
SMILESO=C(C[NH+]1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccc(F)cc1F
InChIInChI=1S/C18H18F3N3O3S/c19-13-1-4-15(5-2-13)28(26,27)24-9-7-23(8-10-24)12-18(25)22-17-6-3-14(20)11-16(17)21/h1-6,11H,7-10,12H2,(H,22,25)/p+1
InChIKeyILHUOPQLXCIMCC-UHFFFAOYSA-O
XLogP0.63
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-chloro-2-fluorophenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2656143
N-(4-acetamidophenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 3675075
N-(2,4-difluorophenyl)-2-piperidin-1-ium-1-ylacetamide
CID 6934505
ethyl 4-[2-(2,4-difluoroanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 2064227
N-(2,4-difluorophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2655979
N-(2-fluorophenyl)-2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9393672
N-(2,4-difluorophenyl)-2-(4-piperidin-1-ylsulfonylphenoxy)acetamide
CID 45375671
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-ynylacetamide
CID 8688476
N-(2,4-difluorophenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 1355774
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(2,4-difluorophenyl)acetamide
CID 2656227
N-(2,4-difluorophenyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetamide
CID 3480596
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 16533453

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(2,4-difluorophenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide (CID 5181353) is N-(2,4-difluorophenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(2,4-difluorophenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide is O=C(C[NH+]1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccc(F)cc1F.
What is the InChIKey of N-(2,4-difluorophenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The InChIKey is ILHUOPQLXCIMCC-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18F3N3O3S/c19-13-1-4-15(5-2-13)28(26,27)24-9-7-23(8-10-24)12-18(25)22-17-6-3-14(20)11-16(17)21/h1-6,11H,7-10,12H2,(H,22,25)/p+1.
What are the key properties of N-(2,4-difluorophenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
N-(2,4-difluorophenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide has a molecular weight of 414.43 g/mol, XLogP of 0.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 5181353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).