[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methyl-[(2-methylphenyl)methyl]azanium

C21H27FN3O3S+ — CID 8790971

IUPAC[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methyl-[(2-methylphenyl)methyl]azanium
SMILESCc1ccccc1C[NH+](C)CC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C21H26FN3O3S/c1-17-6-3-4-7-18(17)15-23(2)16-21(26)24-10-12-25(13-11-24)29(27,28)20-9-5-8-19(22)14-20/h3-9,14H,10-13,15-16H2,1-2H3/p+1
InChIKeyRYSXDAMDYFBNLA-UHFFFAOYSA-O
MW420.53 g/mol
LogP0.68
Rot. Bonds6

About [2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methyl-[(2-methylphenyl)methyl]azanium

[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methyl-[(2-methylphenyl)methyl]azanium (PubChem CID 8790971) has the molecular formula C21H27FN3O3S+ and a molecular weight of 420.53 g/mol. Its IUPAC name is [2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methyl-[(2-methylphenyl)methyl]azanium.

Molecular Properties

Compound Name[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methyl-[(2-methylphenyl)methyl]azanium
PubChem CID8790971
Molecular FormulaC21H27FN3O3S+
Molecular Weight420.53 g/mol
Exact Mass420.18
IUPAC Name[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methyl-[(2-methylphenyl)methyl]azanium
SMILESCc1ccccc1C[NH+](C)CC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C21H26FN3O3S/c1-17-6-3-4-7-18(17)15-23(2)16-21(26)24-10-12-25(13-11-24)29(27,28)20-9-5-8-19(22)14-20/h3-9,14H,10-13,15-16H2,1-2H3/p+1
InChIKeyRYSXDAMDYFBNLA-UHFFFAOYSA-O
XLogP0.68
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methyl-[(2-methylphenyl)methyl]azanium
CID 26582969
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 9369660
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 78781800
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-4-phenylbutane-1,4-dione
CID 4820420
2-cyclopentyl-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9369541
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone
CID 9369420
2-(2,4-dichlorophenyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 22831097
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 9369904
2-(azocan-1-yl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 8679846
2-(2,5-dimethylphenoxy)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9094602
N-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-3-methylbenzamide
CID 9369355
2-(1-adamantyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9369516

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methyl-[(2-methylphenyl)methyl]azanium?
The IUPAC name of [2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methyl-[(2-methylphenyl)methyl]azanium (CID 8790971) is [2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methyl-[(2-methylphenyl)methyl]azanium.
What is the SMILES notation for [2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methyl-[(2-methylphenyl)methyl]azanium?
The canonical SMILES for [2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methyl-[(2-methylphenyl)methyl]azanium is Cc1ccccc1C[NH+](C)CC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1.
What is the InChIKey of [2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methyl-[(2-methylphenyl)methyl]azanium?
The InChIKey is RYSXDAMDYFBNLA-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26FN3O3S/c1-17-6-3-4-7-18(17)15-23(2)16-21(26)24-10-12-25(13-11-24)29(27,28)20-9-5-8-19(22)14-20/h3-9,14H,10-13,15-16H2,1-2H3/p+1.
What are the key properties of [2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methyl-[(2-methylphenyl)methyl]azanium?
[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methyl-[(2-methylphenyl)methyl]azanium has a molecular weight of 420.53 g/mol, XLogP of 0.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methyl-[(2-methylphenyl)methyl]azanium is sourced from PubChem (CID 8790971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).