3-fluoro-4-[(2R)-2-methylpiperazin-1-yl]sulfonylbenzonitrile

C12H14FN3O2S — CID 124691037

IUPAC3-fluoro-4-[(2R)-2-methylpiperazin-1-yl]sulfonylbenzonitrile
SMILESC[C@@H]1CNCCN1S(=O)(=O)c1ccc(C#N)cc1F
InChIInChI=1S/C12H14FN3O2S/c1-9-8-15-4-5-16(9)19(17,18)12-3-2-10(7-14)6-11(12)13/h2-3,6,9,15H,4-5,8H2,1H3/t9-/m1/s1
InChIKeyJBFANVJXDIWJGV-SECBINFHSA-N
MW283.33 g/mol
LogP0.68
Rot. Bonds2

About 3-fluoro-4-[(2R)-2-methylpiperazin-1-yl]sulfonylbenzonitrile

3-fluoro-4-[(2R)-2-methylpiperazin-1-yl]sulfonylbenzonitrile (PubChem CID 124691037) has the molecular formula C12H14FN3O2S and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-fluoro-4-[(2R)-2-methylpiperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(2R)-2-methylpiperazin-1-yl]sulfonylbenzonitrile
PubChem CID124691037
Molecular FormulaC12H14FN3O2S
Molecular Weight283.33 g/mol
Exact Mass283.08
IUPAC Name3-fluoro-4-[(2R)-2-methylpiperazin-1-yl]sulfonylbenzonitrile
SMILESC[C@@H]1CNCCN1S(=O)(=O)c1ccc(C#N)cc1F
InChIInChI=1S/C12H14FN3O2S/c1-9-8-15-4-5-16(9)19(17,18)12-3-2-10(7-14)6-11(12)13/h2-3,6,9,15H,4-5,8H2,1H3/t9-/m1/s1
InChIKeyJBFANVJXDIWJGV-SECBINFHSA-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

1-(4-Methylbenzenesulfonyl)piperazine
CID 704295
N-(1,1-Dimethyl-2-piperazin-1-yl-ethyl)-4-methyl-benzenesulfonamide
CID 786538
3-[4-(4-Methylphenyl)sulfonylpiperazin-1-yl]propanenitrile
CID 2427476
N1-(8-methyl-8-azabicyclo[3.2.1]oct-3-yl)-4-cyanobenzene-1-sulfonamide
CID 2802669
1-[4-(Trifluoromethyl)benzenesulfonyl]piperazine
CID 2554578
N-(1-cyano-4-piperidinyl)-4-(trifluoromethyl)benzenesulfonamide
CID 44142162
1-[(4-Propylphenyl)sulfonyl]piperazine
CID 2492743
4-cyano-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 3868902
AD 11
CID 3086006
4-(Piperazin-1-ylsulfonyl)benzonitrile
CID 6484314
1-(4-Methylbenzenesulfonyl)piperidin-4-amine
CID 4778225
4-(Piperazine-1-sulfonyl)benzonitrile hydrochloride
CID 45286051

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(2R)-2-methylpiperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 3-fluoro-4-[(2R)-2-methylpiperazin-1-yl]sulfonylbenzonitrile (CID 124691037) is 3-fluoro-4-[(2R)-2-methylpiperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 3-fluoro-4-[(2R)-2-methylpiperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 3-fluoro-4-[(2R)-2-methylpiperazin-1-yl]sulfonylbenzonitrile is C[C@@H]1CNCCN1S(=O)(=O)c1ccc(C#N)cc1F.
What is the InChIKey of 3-fluoro-4-[(2R)-2-methylpiperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is JBFANVJXDIWJGV-SECBINFHSA-N. The full InChI is InChI=1S/C12H14FN3O2S/c1-9-8-15-4-5-16(9)19(17,18)12-3-2-10(7-14)6-11(12)13/h2-3,6,9,15H,4-5,8H2,1H3/t9-/m1/s1.
What are the key properties of 3-fluoro-4-[(2R)-2-methylpiperazin-1-yl]sulfonylbenzonitrile?
3-fluoro-4-[(2R)-2-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 3-fluoro-4-[(2R)-2-methylpiperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 124691037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).