2-fluoro-5-(2-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride

C12H15ClFN3O2S — CID 119969888

IUPAC2-fluoro-5-(2-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride
SMILESCC1CNCCN1S(=O)(=O)c1ccc(F)c(C#N)c1.Cl
InChIInChI=1S/C12H14FN3O2S.ClH/c1-9-8-15-4-5-16(9)19(17,18)11-2-3-12(13)10(6-11)7-14;/h2-3,6,9,15H,4-5,8H2,1H3;1H
InChIKeyJNRQQCRYKQEEBM-UHFFFAOYSA-N
MW319.79 g/mol
LogP1.10
Rot. Bonds2

About 2-fluoro-5-(2-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride

2-fluoro-5-(2-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride (PubChem CID 119969888) has the molecular formula C12H15ClFN3O2S and a molecular weight of 319.79 g/mol. Its IUPAC name is 2-fluoro-5-(2-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride.

Molecular Properties

Compound Name2-fluoro-5-(2-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride
PubChem CID119969888
Molecular FormulaC12H15ClFN3O2S
Molecular Weight319.79 g/mol
Exact Mass319.06
IUPAC Name2-fluoro-5-(2-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride
SMILESCC1CNCCN1S(=O)(=O)c1ccc(F)c(C#N)c1.Cl
InChIInChI=1S/C12H14FN3O2S.ClH/c1-9-8-15-4-5-16(9)19(17,18)11-2-3-12(13)10(6-11)7-14;/h2-3,6,9,15H,4-5,8H2,1H3;1H
InChIKeyJNRQQCRYKQEEBM-UHFFFAOYSA-N
XLogP1.10
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-fluoro-5-(2-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-fluoro-3-methoxyphenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 120708137
1-(3-chloro-4-fluorophenyl)sulfonyl-2-methylpiperazine
CID 62672089
(2R)-1-(3-bromo-4-fluorophenyl)sulfonyl-2-methylpiperazine
CID 120716934
1-(3-fluoro-4-methylsulfonylphenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 119969694
(2R)-1-(3,4-dimethylphenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 120716906
2-fluoro-5-piperazin-1-ylsulfonylbenzonitrile
CID 63287823
1-(3-fluoro-4-methylsulfonylphenyl)sulfonyl-2-methylpiperazine
CID 119969695
2-fluoro-5-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzonitrile
CID 120764062
3-fluoro-4-[(2R)-2-methylpiperazin-1-yl]sulfonylbenzonitrile
CID 124691037
(2R)-1-(3,5-difluorophenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 120716849
5-(1,4-diazepan-1-ylsulfonyl)-2-fluorobenzonitrile;hydrochloride
CID 119963361
(2S)-1-(3,5-difluorophenyl)sulfonyl-2-methylpiperazine
CID 82756368

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(2-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride?
The IUPAC name of 2-fluoro-5-(2-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride (CID 119969888) is 2-fluoro-5-(2-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride.
What is the SMILES notation for 2-fluoro-5-(2-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride?
The canonical SMILES for 2-fluoro-5-(2-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride is CC1CNCCN1S(=O)(=O)c1ccc(F)c(C#N)c1.Cl.
What is the InChIKey of 2-fluoro-5-(2-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride?
The InChIKey is JNRQQCRYKQEEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O2S.ClH/c1-9-8-15-4-5-16(9)19(17,18)11-2-3-12(13)10(6-11)7-14;/h2-3,6,9,15H,4-5,8H2,1H3;1H.
What are the key properties of 2-fluoro-5-(2-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride?
2-fluoro-5-(2-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride has a molecular weight of 319.79 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(2-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride is sourced from PubChem (CID 119969888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).