3-[[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile

C20H23FN4O4S — CID 78823036

IUPAC3-[[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile
SMILESN#CCCN(CC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Cc1ccco1
InChIInChI=1S/C20H23FN4O4S/c21-17-4-6-19(7-5-17)30(27,28)25-12-10-24(11-13-25)20(26)16-23(9-2-8-22)15-18-3-1-14-29-18/h1,3-7,14H,2,9-13,15-16H2
InChIKeyRTZLCVOOCYPXEG-UHFFFAOYSA-N
MW434.49 g/mol
LogP1.67
Rot. Bonds8

About 3-[[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile

3-[[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile (PubChem CID 78823036) has the molecular formula C20H23FN4O4S and a molecular weight of 434.49 g/mol. Its IUPAC name is 3-[[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile
PubChem CID78823036
Molecular FormulaC20H23FN4O4S
Molecular Weight434.49 g/mol
Exact Mass434.14
IUPAC Name3-[[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile
SMILESN#CCCN(CC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Cc1ccco1
InChIInChI=1S/C20H23FN4O4S/c21-17-4-6-19(7-5-17)30(27,28)25-12-10-24(11-13-25)20(26)16-23(9-2-8-22)15-18-3-1-14-29-18/h1,3-7,14H,2,9-13,15-16H2
InChIKeyRTZLCVOOCYPXEG-UHFFFAOYSA-N
XLogP1.67
TPSA97.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile with MolForge

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Related Compounds

3-[[2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile
CID 78823071
3-[[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile
CID 78820956
ethyl 1-[2-[2-cyanoethyl(furan-2-ylmethyl)amino]acetyl]piperidine-4-carboxylate
CID 78822822
N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetamide
CID 166434939
2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-(furan-2-ylmethyl)-N-methylacetamide
CID 78819072
2-[2-cyanoethyl(furan-2-ylmethyl)amino]-N-(2,6-dichlorophenyl)acetamide
CID 86910946
2-[2-cyanoethyl(furan-2-ylmethyl)amino]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 86911016
3-[furan-2-ylmethyl-(2-oxo-2-piperidin-1-ylethyl)amino]propanoic acid
CID 82326895
4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 27329928
2-[[2-cyanoethyl(sulfamoyl)amino]methyl]furan
CID 112684205
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-morpholin-4-ylbutane-1,4-dione
CID 18208683
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone;oxalic acid
CID 171154799

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile?
The IUPAC name of 3-[[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile (CID 78823036) is 3-[[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile.
What is the SMILES notation for 3-[[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile?
The canonical SMILES for 3-[[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile is N#CCCN(CC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Cc1ccco1.
What is the InChIKey of 3-[[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile?
The InChIKey is RTZLCVOOCYPXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O4S/c21-17-4-6-19(7-5-17)30(27,28)25-12-10-24(11-13-25)20(26)16-23(9-2-8-22)15-18-3-1-14-29-18/h1,3-7,14H,2,9-13,15-16H2.
What are the key properties of 3-[[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile?
3-[[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile has a molecular weight of 434.49 g/mol, XLogP of 1.67, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile is sourced from PubChem (CID 78823036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).