2-fluoro-6-[(3S)-3-methylpiperazin-1-yl]sulfonylbenzonitrile

C12H14FN3O2S — CID 104976623

IUPAC2-fluoro-6-[(3S)-3-methylpiperazin-1-yl]sulfonylbenzonitrile
SMILESC[C@H]1CN(S(=O)(=O)c2cccc(F)c2C#N)CCN1
InChIInChI=1S/C12H14FN3O2S/c1-9-8-16(6-5-15-9)19(17,18)12-4-2-3-11(13)10(12)7-14/h2-4,9,15H,5-6,8H2,1H3/t9-/m0/s1
InChIKeyCHOBTDDLHSZBGI-VIFPVBQESA-N
MW283.33 g/mol
LogP0.68
Rot. Bonds2

About 2-fluoro-6-[(3S)-3-methylpiperazin-1-yl]sulfonylbenzonitrile

2-fluoro-6-[(3S)-3-methylpiperazin-1-yl]sulfonylbenzonitrile (PubChem CID 104976623) has the molecular formula C12H14FN3O2S and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-fluoro-6-[(3S)-3-methylpiperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[(3S)-3-methylpiperazin-1-yl]sulfonylbenzonitrile
PubChem CID104976623
Molecular FormulaC12H14FN3O2S
Molecular Weight283.33 g/mol
Exact Mass283.08
IUPAC Name2-fluoro-6-[(3S)-3-methylpiperazin-1-yl]sulfonylbenzonitrile
SMILESC[C@H]1CN(S(=O)(=O)c2cccc(F)c2C#N)CCN1
InChIInChI=1S/C12H14FN3O2S/c1-9-8-16(6-5-15-9)19(17,18)12-4-2-3-11(13)10(12)7-14/h2-4,9,15H,5-6,8H2,1H3/t9-/m0/s1
InChIKeyCHOBTDDLHSZBGI-VIFPVBQESA-N
XLogP0.68
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-6-fluorobenzonitrile
CID 79036980
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-6-fluorobenzonitrile
CID 103931359
1-(2,6-difluorophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119981797
1-(3-bromo-2-fluorophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 120710424
4-(3-methylpiperazin-1-yl)sulfonylbenzonitrile
CID 65449200
4-[(3S)-3-methylpiperazin-1-yl]sulfonylbenzonitrile
CID 67348810
2-[(3R)-3-(ethoxymethyl)piperidin-1-yl]sulfonyl-6-fluorobenzonitrile
CID 95781642
1-(2,5-difluorophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119981939
(3R)-1-(2-fluoro-5-methylphenyl)sulfonyl-3-methylpiperazine
CID 104975157
2-fluoro-6-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 103871431
2-cyano-3-fluoro-N-(2-methylpiperidin-4-yl)benzenesulfonamide
CID 106995781
2-fluoro-6-[3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]sulfonylbenzonitrile
CID 128992465

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[(3S)-3-methylpiperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-fluoro-6-[(3S)-3-methylpiperazin-1-yl]sulfonylbenzonitrile (CID 104976623) is 2-fluoro-6-[(3S)-3-methylpiperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-fluoro-6-[(3S)-3-methylpiperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-fluoro-6-[(3S)-3-methylpiperazin-1-yl]sulfonylbenzonitrile is C[C@H]1CN(S(=O)(=O)c2cccc(F)c2C#N)CCN1.
What is the InChIKey of 2-fluoro-6-[(3S)-3-methylpiperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is CHOBTDDLHSZBGI-VIFPVBQESA-N. The full InChI is InChI=1S/C12H14FN3O2S/c1-9-8-16(6-5-15-9)19(17,18)12-4-2-3-11(13)10(12)7-14/h2-4,9,15H,5-6,8H2,1H3/t9-/m0/s1.
What are the key properties of 2-fluoro-6-[(3S)-3-methylpiperazin-1-yl]sulfonylbenzonitrile?
2-fluoro-6-[(3S)-3-methylpiperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 283.33 g/mol, XLogP of 0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[(3S)-3-methylpiperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 104976623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).