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

C18H18FN3O3S — CID 120876754

IUPAC4-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1S(=O)(=O)N1CCNCC1c1cccc(F)c1
InChIInChI=1S/C18H18FN3O3S/c1-25-17-9-13(11-20)5-6-18(17)26(23,24)22-8-7-21-12-16(22)14-3-2-4-15(19)10-14/h2-6,9-10,16,21H,7-8,12H2,1H3
InChIKeyAKBWCBALURKOSC-UHFFFAOYSA-N
MW375.43 g/mol
LogP2.04
Rot. Bonds4

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

4-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-3-methoxybenzonitrile (PubChem CID 120876754) has the molecular formula C18H18FN3O3S and a molecular weight of 375.43 g/mol. Its IUPAC name is 4-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-3-methoxybenzonitrile
PubChem CID120876754
Molecular FormulaC18H18FN3O3S
Molecular Weight375.43 g/mol
Exact Mass375.11
IUPAC Name4-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1S(=O)(=O)N1CCNCC1c1cccc(F)c1
InChIInChI=1S/C18H18FN3O3S/c1-25-17-9-13(11-20)5-6-18(17)26(23,24)22-8-7-21-12-16(22)14-3-2-4-15(19)10-14/h2-6,9-10,16,21H,7-8,12H2,1H3
InChIKeyAKBWCBALURKOSC-UHFFFAOYSA-N
XLogP2.04
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-4-methylbenzonitrile
CID 120764745
3-methoxy-4-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzonitrile
CID 120876714
1-(2,6-dimethoxyphenyl)sulfonyl-2-(3-fluorophenyl)piperazine
CID 120764422
1-(3-fluoro-4-methoxyphenyl)sulfonyl-2-(3-fluorophenyl)piperazine
CID 120764715
4-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-3-methylbenzonitrile;hydrochloride
CID 120776845
methyl 2-fluoro-6-[2-(3-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 120764903
methyl 3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylbenzoate;hydrochloride
CID 120764505
methyl 4-fluoro-2-[2-(3-fluorophenyl)piperazin-1-yl]sulfonylbenzoate;hydrochloride
CID 120764590
2-(3-fluorophenyl)-1-(2-methyl-4-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 120764998
3-methoxy-4-piperazin-1-ylsulfonylbenzonitrile;hydrochloride
CID 120999088
2-(3-fluorophenyl)-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 120764989
3-fluoro-4-[(2R)-2-methylpiperazin-1-yl]sulfonylbenzonitrile
CID 124691037

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-3-methoxybenzonitrile?
The IUPAC name of 4-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-3-methoxybenzonitrile (CID 120876754) is 4-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-3-methoxybenzonitrile.
What is the SMILES notation for 4-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-3-methoxybenzonitrile?
The canonical SMILES for 4-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-3-methoxybenzonitrile is COc1cc(C#N)ccc1S(=O)(=O)N1CCNCC1c1cccc(F)c1.
What is the InChIKey of 4-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-3-methoxybenzonitrile?
The InChIKey is AKBWCBALURKOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O3S/c1-25-17-9-13(11-20)5-6-18(17)26(23,24)22-8-7-21-12-16(22)14-3-2-4-15(19)10-14/h2-6,9-10,16,21H,7-8,12H2,1H3.
What are the key properties of 4-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-3-methoxybenzonitrile?
4-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-3-methoxybenzonitrile has a molecular weight of 375.43 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-3-methoxybenzonitrile is sourced from PubChem (CID 120876754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).