4-amino-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methoxybutan-1-one;hydrochloride

C15H22ClF2N3O4S — CID 120587315

IUPAC4-amino-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methoxybutan-1-one;hydrochloride
SMILESCOC(CN)CC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1.Cl
InChIInChI=1S/C15H21F2N3O4S.ClH/c1-24-12(10-18)9-15(21)19-4-6-20(7-5-19)25(22,23)14-3-2-11(16)8-13(14)17;/h2-3,8,12H,4-7,9-10,18H2,1H3;1H
InChIKeyNZVVXWAJOSRWKO-UHFFFAOYSA-N
MW413.87 g/mol
LogP0.58
Rot. Bonds6

About 4-amino-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methoxybutan-1-one;hydrochloride

4-amino-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methoxybutan-1-one;hydrochloride (PubChem CID 120587315) has the molecular formula C15H22ClF2N3O4S and a molecular weight of 413.87 g/mol. Its IUPAC name is 4-amino-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methoxybutan-1-one;hydrochloride.

Molecular Properties

Compound Name4-amino-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methoxybutan-1-one;hydrochloride
PubChem CID120587315
Molecular FormulaC15H22ClF2N3O4S
Molecular Weight413.87 g/mol
Exact Mass413.10
IUPAC Name4-amino-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methoxybutan-1-one;hydrochloride
SMILESCOC(CN)CC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1.Cl
InChIInChI=1S/C15H21F2N3O4S.ClH/c1-24-12(10-18)9-15(21)19-4-6-20(7-5-19)25(22,23)14-3-2-11(16)8-13(14)17;/h2-3,8,12H,4-7,9-10,18H2,1H3;1H
InChIKeyNZVVXWAJOSRWKO-UHFFFAOYSA-N
XLogP0.58
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.87
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-amino-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methoxybutan-1-one;hydrochloride with MolForge

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Related Compounds

methyl 4-(2,4-difluorophenyl)sulfonylpiperazine-1-carboxylate
CID 110818577
(2S)-2-amino-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
CID 119692242
1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-methylpropan-1-one
CID 51169740
4-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-methoxybutan-1-one;dihydrochloride
CID 120594750
4-amino-1-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-3-methoxybutan-1-one;hydrochloride
CID 120586981
1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 9365418
2-cyclopentyl-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9302375
4-amino-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-methoxybutan-1-one
CID 120587011
2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylethanone
CID 8771330
1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 167882186
2-(4-chloro-2-methylphenoxy)-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26381433
benzyl N-[4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]carbamate
CID 55874885

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methoxybutan-1-one;hydrochloride?
The IUPAC name of 4-amino-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methoxybutan-1-one;hydrochloride (CID 120587315) is 4-amino-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methoxybutan-1-one;hydrochloride.
What is the SMILES notation for 4-amino-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methoxybutan-1-one;hydrochloride?
The canonical SMILES for 4-amino-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methoxybutan-1-one;hydrochloride is COC(CN)CC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1.Cl.
What is the InChIKey of 4-amino-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methoxybutan-1-one;hydrochloride?
The InChIKey is NZVVXWAJOSRWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N3O4S.ClH/c1-24-12(10-18)9-15(21)19-4-6-20(7-5-19)25(22,23)14-3-2-11(16)8-13(14)17;/h2-3,8,12H,4-7,9-10,18H2,1H3;1H.
What are the key properties of 4-amino-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methoxybutan-1-one;hydrochloride?
4-amino-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methoxybutan-1-one;hydrochloride has a molecular weight of 413.87 g/mol, XLogP of 0.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methoxybutan-1-one;hydrochloride is sourced from PubChem (CID 120587315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).