3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanenitrile

C14H17N3O4S — CID 108567472

IUPAC3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanenitrile
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)CC#N)CC2)cc1
InChIInChI=1S/C14H17N3O4S/c1-21-12-2-4-13(5-3-12)22(19,20)17-10-8-16(9-11-17)14(18)6-7-15/h2-5H,6,8-11H2,1H3
InChIKeyLJEJPMGNMANFLD-UHFFFAOYSA-N
MW323.37 g/mol
LogP0.44
Rot. Bonds4

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

3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanenitrile (PubChem CID 108567472) has the molecular formula C14H17N3O4S and a molecular weight of 323.37 g/mol. Its IUPAC name is 3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanenitrile
PubChem CID108567472
Molecular FormulaC14H17N3O4S
Molecular Weight323.37 g/mol
Exact Mass323.09
IUPAC Name3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanenitrile
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)CC#N)CC2)cc1
InChIInChI=1S/C14H17N3O4S/c1-21-12-2-4-13(5-3-12)22(19,20)17-10-8-16(9-11-17)14(18)6-7-15/h2-5H,6,8-11H2,1H3
InChIKeyLJEJPMGNMANFLD-UHFFFAOYSA-N
XLogP0.44
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanenitrile
CID 108567475
1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one
CID 9496484
3-(4-methoxyphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 4822535
1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 7899574
3-[4-(3-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-3-oxopropanenitrile
CID 167934091
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 1072057
1-[4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]sulfonylphenyl]ethanone
CID 4844704
1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 17191308
1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenoxy)propan-1-one
CID 8924595
2-(cyclopropylmethylamino)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone;hydrochloride
CID 119678690
2-(4-methoxyphenyl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 24686573
cis-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 9230422

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanenitrile (CID 108567472) is 3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanenitrile is COc1ccc(S(=O)(=O)N2CCN(C(=O)CC#N)CC2)cc1.
What is the InChIKey of 3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanenitrile?
The InChIKey is LJEJPMGNMANFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4S/c1-21-12-2-4-13(5-3-12)22(19,20)17-10-8-16(9-11-17)14(18)6-7-15/h2-5H,6,8-11H2,1H3.
What are the key properties of 3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanenitrile?
3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanenitrile has a molecular weight of 323.37 g/mol, XLogP of 0.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 108567472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).