3-(4-fluorophenyl)sulfonyl-1-(2-methylpiperazin-1-yl)butan-1-one;hydrochloride

C15H22ClFN2O3S — CID 119470739

IUPAC3-(4-fluorophenyl)sulfonyl-1-(2-methylpiperazin-1-yl)butan-1-one;hydrochloride
SMILESCC1CNCCN1C(=O)CC(C)S(=O)(=O)c1ccc(F)cc1.Cl
InChIInChI=1S/C15H21FN2O3S.ClH/c1-11-10-17-7-8-18(11)15(19)9-12(2)22(20,21)14-5-3-13(16)4-6-14;/h3-6,11-12,17H,7-10H2,1-2H3;1H
InChIKeyLALPMLCGCCBWDG-UHFFFAOYSA-N
MW364.87 g/mol
LogP1.62
Rot. Bonds4

About 3-(4-fluorophenyl)sulfonyl-1-(2-methylpiperazin-1-yl)butan-1-one;hydrochloride

3-(4-fluorophenyl)sulfonyl-1-(2-methylpiperazin-1-yl)butan-1-one;hydrochloride (PubChem CID 119470739) has the molecular formula C15H22ClFN2O3S and a molecular weight of 364.87 g/mol. Its IUPAC name is 3-(4-fluorophenyl)sulfonyl-1-(2-methylpiperazin-1-yl)butan-1-one;hydrochloride.

Molecular Properties

Compound Name3-(4-fluorophenyl)sulfonyl-1-(2-methylpiperazin-1-yl)butan-1-one;hydrochloride
PubChem CID119470739
Molecular FormulaC15H22ClFN2O3S
Molecular Weight364.87 g/mol
Exact Mass364.10
IUPAC Name3-(4-fluorophenyl)sulfonyl-1-(2-methylpiperazin-1-yl)butan-1-one;hydrochloride
SMILESCC1CNCCN1C(=O)CC(C)S(=O)(=O)c1ccc(F)cc1.Cl
InChIInChI=1S/C15H21FN2O3S.ClH/c1-11-10-17-7-8-18(11)15(19)9-12(2)22(20,21)14-5-3-13(16)4-6-14;/h3-6,11-12,17H,7-10H2,1-2H3;1H
InChIKeyLALPMLCGCCBWDG-UHFFFAOYSA-N
XLogP1.62
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.87
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-(4-fluorophenyl)sulfonyl-1-[(3R)-3-methylpiperazin-1-yl]butan-1-one
CID 124620623
(2S)-1-[(3R)-3-(4-fluorophenyl)sulfonylbutanoyl]pyrrolidine-2-carboxylic acid
CID 129466486
3-amino-1-(2-methylpiperazin-1-yl)butan-1-one
CID 128919979
3-amino-1-(2-methylpiperazin-1-yl)-3-phenylpropan-1-one;dihydrochloride
CID 122151289
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-fluorophenyl)sulfonylbutan-1-one;hydrochloride
CID 119410098
(3R)-3-(2-methoxyphenyl)-1-[(2R)-2-methylpiperazin-1-yl]butan-1-one
CID 124571039
3,4-dimethyl-1-(2-methylpiperazin-1-yl)pentan-1-one
CID 119473625
2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-1-(2-methylpiperazin-1-yl)ethanone;dihydrochloride
CID 119471680
(3S)-1-[(2R)-2-methylpiperazin-1-yl]-3-pyridin-4-ylbutan-1-one
CID 124570764
2-(2,4-difluorophenoxy)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119471074
2-(4-fluorophenyl)-1-(2-methyl-1,4-diazepan-1-yl)ethanone
CID 82244872
2-ethylsulfonyl-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119472127

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)sulfonyl-1-(2-methylpiperazin-1-yl)butan-1-one;hydrochloride?
The IUPAC name of 3-(4-fluorophenyl)sulfonyl-1-(2-methylpiperazin-1-yl)butan-1-one;hydrochloride (CID 119470739) is 3-(4-fluorophenyl)sulfonyl-1-(2-methylpiperazin-1-yl)butan-1-one;hydrochloride.
What is the SMILES notation for 3-(4-fluorophenyl)sulfonyl-1-(2-methylpiperazin-1-yl)butan-1-one;hydrochloride?
The canonical SMILES for 3-(4-fluorophenyl)sulfonyl-1-(2-methylpiperazin-1-yl)butan-1-one;hydrochloride is CC1CNCCN1C(=O)CC(C)S(=O)(=O)c1ccc(F)cc1.Cl.
What is the InChIKey of 3-(4-fluorophenyl)sulfonyl-1-(2-methylpiperazin-1-yl)butan-1-one;hydrochloride?
The InChIKey is LALPMLCGCCBWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O3S.ClH/c1-11-10-17-7-8-18(11)15(19)9-12(2)22(20,21)14-5-3-13(16)4-6-14;/h3-6,11-12,17H,7-10H2,1-2H3;1H.
What are the key properties of 3-(4-fluorophenyl)sulfonyl-1-(2-methylpiperazin-1-yl)butan-1-one;hydrochloride?
3-(4-fluorophenyl)sulfonyl-1-(2-methylpiperazin-1-yl)butan-1-one;hydrochloride has a molecular weight of 364.87 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)sulfonyl-1-(2-methylpiperazin-1-yl)butan-1-one;hydrochloride is sourced from PubChem (CID 119470739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).