3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-4-methylbenzonitrile

C18H18FN3O2S — CID 120764745

IUPAC3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1S(=O)(=O)N1CCNCC1c1cccc(F)c1
InChIInChI=1S/C18H18FN3O2S/c1-13-5-6-14(11-20)9-18(13)25(23,24)22-8-7-21-12-17(22)15-3-2-4-16(19)10-15/h2-6,9-10,17,21H,7-8,12H2,1H3
InChIKeyHFJIXPWZFFWHLM-UHFFFAOYSA-N
MW359.43 g/mol
LogP2.34
Rot. Bonds3

About 3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-4-methylbenzonitrile

3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-4-methylbenzonitrile (PubChem CID 120764745) has the molecular formula C18H18FN3O2S and a molecular weight of 359.43 g/mol. Its IUPAC name is 3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-4-methylbenzonitrile
PubChem CID120764745
Molecular FormulaC18H18FN3O2S
Molecular Weight359.43 g/mol
Exact Mass359.11
IUPAC Name3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1S(=O)(=O)N1CCNCC1c1cccc(F)c1
InChIInChI=1S/C18H18FN3O2S/c1-13-5-6-14(11-20)9-18(13)25(23,24)22-8-7-21-12-17(22)15-3-2-4-16(19)10-15/h2-6,9-10,17,21H,7-8,12H2,1H3
InChIKeyHFJIXPWZFFWHLM-UHFFFAOYSA-N
XLogP2.34
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-3-methoxybenzonitrile
CID 120876754
2-(3-fluorophenyl)-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 120764989
4-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-3-methylbenzonitrile;hydrochloride
CID 120776845
2-(3-fluorophenyl)-1-(2-methyl-4-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 120764998
1-(5-fluoro-2-methylphenyl)sulfonylpiperazine-2-carbonitrile
CID 79092149
methyl 3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylbenzoate;hydrochloride
CID 120764505
2-(3-fluorophenyl)-1-(3-methyl-4-nitrophenyl)sulfonylpiperazine
CID 120764749
1-(2,3-dimethyl-6-nitrophenyl)sulfonyl-2-(3-fluorophenyl)piperazine;hydrochloride
CID 120764483
1-(2,6-dimethoxyphenyl)sulfonyl-2-(3-fluorophenyl)piperazine
CID 120764422
2-(3-fluorophenyl)-1-(2-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 120764840
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2-(3-fluorophenyl)piperazine
CID 120764645
1-cyclopropylsulfonyl-2-(3-fluorophenyl)piperazine
CID 120764492

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-4-methylbenzonitrile?
The IUPAC name of 3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-4-methylbenzonitrile (CID 120764745) is 3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-4-methylbenzonitrile.
What is the SMILES notation for 3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-4-methylbenzonitrile?
The canonical SMILES for 3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-4-methylbenzonitrile is Cc1ccc(C#N)cc1S(=O)(=O)N1CCNCC1c1cccc(F)c1.
What is the InChIKey of 3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-4-methylbenzonitrile?
The InChIKey is HFJIXPWZFFWHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O2S/c1-13-5-6-14(11-20)9-18(13)25(23,24)22-8-7-21-12-17(22)15-3-2-4-16(19)10-15/h2-6,9-10,17,21H,7-8,12H2,1H3.
What are the key properties of 3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-4-methylbenzonitrile?
3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-4-methylbenzonitrile has a molecular weight of 359.43 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-4-methylbenzonitrile is sourced from PubChem (CID 120764745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).