cyanomethyl 4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxobutanoate

C16H19N3O5S — CID 7638405

IUPACcyanomethyl 4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxobutanoate
SMILESN#CCOC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C16H19N3O5S/c17-8-13-24-16(21)7-6-15(20)18-9-11-19(12-10-18)25(22,23)14-4-2-1-3-5-14/h1-5H,6-7,9-13H2
InChIKeyWFTMDUSKBVIHSK-UHFFFAOYSA-N
MW365.41 g/mol
LogP0.37
Rot. Bonds6

About cyanomethyl 4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxobutanoate

cyanomethyl 4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxobutanoate (PubChem CID 7638405) has the molecular formula C16H19N3O5S and a molecular weight of 365.41 g/mol. Its IUPAC name is cyanomethyl 4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Namecyanomethyl 4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxobutanoate
PubChem CID7638405
Molecular FormulaC16H19N3O5S
Molecular Weight365.41 g/mol
Exact Mass365.10
IUPAC Namecyanomethyl 4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxobutanoate
SMILESN#CCOC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C16H19N3O5S/c17-8-13-24-16(21)7-6-15(20)18-9-11-19(12-10-18)25(22,23)14-4-2-1-3-5-14/h1-5H,6-7,9-13H2
InChIKeyWFTMDUSKBVIHSK-UHFFFAOYSA-N
XLogP0.37
TPSA107.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]propan-1-one
CID 119302930
7-amino-1-[4-(benzenesulfonyl)piperazin-1-yl]heptan-1-one
CID 119678275
1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(3,5-dimethylpiperidin-1-yl)butane-1,4-dione
CID 42910150
ethyl 4-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate
CID 9089473
3-(2-aminophenyl)-1-[4-(benzenesulfonyl)piperazin-1-yl]propan-1-one
CID 120608007
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 26865936
2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 2634554
2-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]ethanone
CID 98781730
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 4-phenylbenzoate
CID 2520536
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-hydroxyphenoxy)propan-1-one
CID 4741575
1-[4-(benzenesulfonyl)piperazin-1-yl]-3,3-dicyclopropylpropan-1-one
CID 48571952
1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride
CID 119678284

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxobutanoate?
The IUPAC name of cyanomethyl 4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxobutanoate (CID 7638405) is cyanomethyl 4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxobutanoate.
What is the SMILES notation for cyanomethyl 4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxobutanoate?
The canonical SMILES for cyanomethyl 4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxobutanoate is N#CCOC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of cyanomethyl 4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxobutanoate?
The InChIKey is WFTMDUSKBVIHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5S/c17-8-13-24-16(21)7-6-15(20)18-9-11-19(12-10-18)25(22,23)14-4-2-1-3-5-14/h1-5H,6-7,9-13H2.
What are the key properties of cyanomethyl 4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxobutanoate?
cyanomethyl 4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxobutanoate has a molecular weight of 365.41 g/mol, XLogP of 0.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 7638405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).