2-(3,4-difluorophenyl)sulfanyl-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride

C13H17ClF2N2OS — CID 119579461

IUPAC2-(3,4-difluorophenyl)sulfanyl-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
SMILESCC1CN(C(=O)CSc2ccc(F)c(F)c2)CCN1.Cl
InChIInChI=1S/C13H16F2N2OS.ClH/c1-9-7-17(5-4-16-9)13(18)8-19-10-2-3-11(14)12(15)6-10;/h2-3,6,9,16H,4-5,7-8H2,1H3;1H
InChIKeyIGFDVWNIFDZFBB-UHFFFAOYSA-N
MW322.81 g/mol
LogP2.30
Rot. Bonds3

About 2-(3,4-difluorophenyl)sulfanyl-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride

2-(3,4-difluorophenyl)sulfanyl-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride (PubChem CID 119579461) has the molecular formula C13H17ClF2N2OS and a molecular weight of 322.81 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)sulfanyl-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)sulfanyl-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
PubChem CID119579461
Molecular FormulaC13H17ClF2N2OS
Molecular Weight322.81 g/mol
Exact Mass322.07
IUPAC Name2-(3,4-difluorophenyl)sulfanyl-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
SMILESCC1CN(C(=O)CSc2ccc(F)c(F)c2)CCN1.Cl
InChIInChI=1S/C13H16F2N2OS.ClH/c1-9-7-17(5-4-16-9)13(18)8-19-10-2-3-11(14)12(15)6-10;/h2-3,6,9,16H,4-5,7-8H2,1H3;1H
InChIKeyIGFDVWNIFDZFBB-UHFFFAOYSA-N
XLogP2.30
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.81
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-difluorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 51073254
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone;hydrochloride
CID 119486055
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone
CID 119486056
3-(3,4-dimethylphenyl)sulfanyl-1-(3-methylpiperazin-1-yl)propan-1-one;hydrochloride
CID 119579457
2-[1-[2-(3,4-difluorophenyl)sulfanylacetyl]azetidin-3-yl]propanoic acid
CID 116681172
1-[2-(3,4-difluorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 35621845
1-[4-[2-(3,4-difluorophenyl)sulfanylacetyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 55657467
2-(3,5-difluorophenyl)-1-[(3S)-3-methylpiperazin-1-yl]ethanone;hydrochloride
CID 176516377
2-(2,4-difluorophenoxy)-1-[(3S)-3-methylpiperazin-1-yl]ethanone
CID 124694108
1-(2,4-difluorophenyl)-4-(3-methylpiperazin-1-yl)butane-1,4-dione;hydrochloride
CID 119580039
N-cyclohexyl-4-[2-(3,4-difluorophenyl)sulfanylacetyl]piperazine-1-carboxamide
CID 55634536
2-(4-chlorophenyl)-1-[(3R)-3-methylpiperazin-1-yl]ethanone
CID 81428539

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)sulfanyl-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride?
The IUPAC name of 2-(3,4-difluorophenyl)sulfanyl-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride (CID 119579461) is 2-(3,4-difluorophenyl)sulfanyl-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride.
What is the SMILES notation for 2-(3,4-difluorophenyl)sulfanyl-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride?
The canonical SMILES for 2-(3,4-difluorophenyl)sulfanyl-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride is CC1CN(C(=O)CSc2ccc(F)c(F)c2)CCN1.Cl.
What is the InChIKey of 2-(3,4-difluorophenyl)sulfanyl-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride?
The InChIKey is IGFDVWNIFDZFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2OS.ClH/c1-9-7-17(5-4-16-9)13(18)8-19-10-2-3-11(14)12(15)6-10;/h2-3,6,9,16H,4-5,7-8H2,1H3;1H.
What are the key properties of 2-(3,4-difluorophenyl)sulfanyl-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride?
2-(3,4-difluorophenyl)sulfanyl-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride has a molecular weight of 322.81 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)sulfanyl-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride is sourced from PubChem (CID 119579461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).