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

C20H22F2N3O3S+ — CID 2655979

IUPACN-(2,4-difluorophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
SMILESO=C(C[NH+]1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)Nc1ccc(F)cc1F
InChIInChI=1S/C20H21F2N3O3S/c21-17-6-7-19(18(22)14-17)23-20(26)15-24-9-11-25(12-10-24)29(27,28)13-8-16-4-2-1-3-5-16/h1-8,13-14H,9-12,15H2,(H,23,26)/p+1/b13-8+
InChIKeyXJWFJSUBPPBONW-MDWZMJQESA-O
MW422.48 g/mol
LogP1.10
Rot. Bonds6

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

N-(2,4-difluorophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide (PubChem CID 2655979) has the molecular formula C20H22F2N3O3S+ and a molecular weight of 422.48 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
PubChem CID2655979
Molecular FormulaC20H22F2N3O3S+
Molecular Weight422.48 g/mol
Exact Mass422.13
IUPAC NameN-(2,4-difluorophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
SMILESO=C(C[NH+]1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)Nc1ccc(F)cc1F
InChIInChI=1S/C20H21F2N3O3S/c21-17-6-7-19(18(22)14-17)23-20(26)15-24-9-11-25(12-10-24)29(27,28)13-8-16-4-2-1-3-5-16/h1-8,13-14H,9-12,15H2,(H,23,26)/p+1/b13-8+
InChIKeyXJWFJSUBPPBONW-MDWZMJQESA-O
XLogP1.10
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,5-difluorophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide
CID 6214863
N-(2,4-difluorophenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 5181353
N-(2,4-difluorophenyl)-2-piperidin-1-ium-1-ylacetamide
CID 6934505
N-tert-butyl-2-[4-[(E)-2-phenylethenyl]sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide
CID 8843376
2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 2685860
ethyl 4-[2-(2,4-difluoroanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 2064227
N-[(2-methylphenyl)methyl]-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8689677
N-(2,4-difluorophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2264829
N-[(1S)-1-(furan-2-yl)ethyl]-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8689744
N-(2,4-difluorophenyl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]acetamide
CID 3688257
2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide
CID 8748979
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(2,4-difluorophenyl)acetamide
CID 2656227

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(2,4-difluorophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide (CID 2655979) is N-(2,4-difluorophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(2,4-difluorophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide is O=C(C[NH+]1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)Nc1ccc(F)cc1F.
What is the InChIKey of N-(2,4-difluorophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide?
The InChIKey is XJWFJSUBPPBONW-MDWZMJQESA-O. The full InChI is InChI=1S/C20H21F2N3O3S/c21-17-6-7-19(18(22)14-17)23-20(26)15-24-9-11-25(12-10-24)29(27,28)13-8-16-4-2-1-3-5-16/h1-8,13-14H,9-12,15H2,(H,23,26)/p+1/b13-8+.
What are the key properties of N-(2,4-difluorophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide?
N-(2,4-difluorophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide has a molecular weight of 422.48 g/mol, XLogP of 1.10, 6 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-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 2655979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).