3-[4-(3-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-3-oxopropanenitrile

C14H16FN3O3S — CID 167934091

IUPAC3-[4-(3-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-3-oxopropanenitrile
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CC#N)CC2)cc1F
InChIInChI=1S/C14H16FN3O3S/c1-11-2-3-12(10-13(11)15)22(20,21)18-8-6-17(7-9-18)14(19)4-5-16/h2-3,10H,4,6-9H2,1H3
InChIKeyDWEOBFKSBCMMCX-UHFFFAOYSA-N
MW325.37 g/mol
LogP0.88
Rot. Bonds3

About 3-[4-(3-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-3-oxopropanenitrile

3-[4-(3-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-3-oxopropanenitrile (PubChem CID 167934091) has the molecular formula C14H16FN3O3S and a molecular weight of 325.37 g/mol. Its IUPAC name is 3-[4-(3-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[4-(3-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-3-oxopropanenitrile
PubChem CID167934091
Molecular FormulaC14H16FN3O3S
Molecular Weight325.37 g/mol
Exact Mass325.09
IUPAC Name3-[4-(3-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-3-oxopropanenitrile
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CC#N)CC2)cc1F
InChIInChI=1S/C14H16FN3O3S/c1-11-2-3-12(10-13(11)15)22(20,21)18-8-6-17(7-9-18)14(19)4-5-16/h2-3,10H,4,6-9H2,1H3
InChIKeyDWEOBFKSBCMMCX-UHFFFAOYSA-N
XLogP0.88
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-1-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 28705564
3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanenitrile
CID 108567472
3-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanenitrile
CID 108567475
[4-(3-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-(3-methoxyphenyl)methanone
CID 39634194
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 38700227
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 78780026
4-(3,4-dimethylphenyl)sulfonyl-N-[(3-fluoro-4-methylphenyl)methyl]piperazine-1-carboxamide
CID 38951767
1-(3-fluoro-4-methylphenyl)sulfonylpiperazine;hydrochloride
CID 119961493
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]hexan-1-one
CID 78780039
1-[4-(4-fluoro-3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 110796728
1-(2-chlorophenyl)sulfonyl-4-(3-fluoro-4-methylphenyl)sulfonylpiperazine
CID 39622444
5-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-oxopentanoic acid
CID 6468063

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[4-(3-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-3-oxopropanenitrile (CID 167934091) is 3-[4-(3-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[4-(3-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[4-(3-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-3-oxopropanenitrile is Cc1ccc(S(=O)(=O)N2CCN(C(=O)CC#N)CC2)cc1F.
What is the InChIKey of 3-[4-(3-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-3-oxopropanenitrile?
The InChIKey is DWEOBFKSBCMMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O3S/c1-11-2-3-12(10-13(11)15)22(20,21)18-8-6-17(7-9-18)14(19)4-5-16/h2-3,10H,4,6-9H2,1H3.
What are the key properties of 3-[4-(3-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-3-oxopropanenitrile?
3-[4-(3-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-3-oxopropanenitrile has a molecular weight of 325.37 g/mol, XLogP of 0.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 167934091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).