3-[2-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-piperidin-1-ylbenzenesulfonamide

C24H28FN5O3S — CID 91606916

IUPAC3-[2-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-piperidin-1-ylbenzenesulfonamide
SMILESN#Cc1ccc(N2CCN(C(=O)Cc3cc(S(N)(=O)=O)ccc3N3CCCCC3)CC2)c(F)c1
InChIInChI=1S/C24H28FN5O3S/c25-21-14-18(17-26)4-6-23(21)29-10-12-30(13-11-29)24(31)16-19-15-20(34(27,32)33)5-7-22(19)28-8-2-1-3-9-28/h4-7,14-15H,1-3,8-13,16H2,(H2,27,32,33)
InChIKeyZGDQOLIEEFHSCZ-UHFFFAOYSA-N
MW485.59 g/mol
LogP2.23
Rot. Bonds5

About 3-[2-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-piperidin-1-ylbenzenesulfonamide

3-[2-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-piperidin-1-ylbenzenesulfonamide (PubChem CID 91606916) has the molecular formula C24H28FN5O3S and a molecular weight of 485.59 g/mol. Its IUPAC name is 3-[2-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-piperidin-1-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-[2-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-piperidin-1-ylbenzenesulfonamide
PubChem CID91606916
Molecular FormulaC24H28FN5O3S
Molecular Weight485.59 g/mol
Exact Mass485.19
IUPAC Name3-[2-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-piperidin-1-ylbenzenesulfonamide
SMILESN#Cc1ccc(N2CCN(C(=O)Cc3cc(S(N)(=O)=O)ccc3N3CCCCC3)CC2)c(F)c1
InChIInChI=1S/C24H28FN5O3S/c25-21-14-18(17-26)4-6-23(21)29-10-12-30(13-11-29)24(31)16-19-15-20(34(27,32)33)5-7-22(19)28-8-2-1-3-9-28/h4-7,14-15H,1-3,8-13,16H2,(H2,27,32,33)
InChIKeyZGDQOLIEEFHSCZ-UHFFFAOYSA-N
XLogP2.23
TPSA110.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[2-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-piperidin-1-ylbenzenesulfonamide with MolForge

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Related Compounds

3-fluoro-4-[4-(5-methylsulfonyl-2-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]benzonitrile
CID 59793707
3-[4-(4-cyano-2-fluorophenyl)piperazine-1-carbonyl]-N-methyl-4-pyrrolidin-1-ylbenzenesulfonamide
CID 11465586
3-fluoro-4-piperidin-1-ylbenzonitrile
CID 807896
4-(4-butanoylpiperazin-1-yl)-3-fluorobenzonitrile
CID 6486813
ethyl 4-(4-cyano-2-fluorophenyl)piperazine-1-carboxylate
CID 6486814
4-(cyclobutylmethoxy)-3-[2-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 91599134
3-fluoro-4-[4-(4-fluorobenzoyl)piperazin-1-yl]benzonitrile
CID 822324
4-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-3-fluorobenzonitrile
CID 133282766
3-fluoro-4-[(2-oxo-2-piperidin-1-ylethyl)amino]benzonitrile
CID 79769787
3-fluoro-4-[4-(5-morpholin-4-ylpentanoyl)piperazin-1-yl]benzonitrile
CID 136524898
methyl 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-5-sulfamoylbenzoate
CID 55534363
4-[4-(benzenesulfonyl)piperazin-1-yl]-3-fluorobenzonitrile
CID 798190

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-piperidin-1-ylbenzenesulfonamide?
The IUPAC name of 3-[2-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-piperidin-1-ylbenzenesulfonamide (CID 91606916) is 3-[2-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-piperidin-1-ylbenzenesulfonamide.
What is the SMILES notation for 3-[2-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-piperidin-1-ylbenzenesulfonamide?
The canonical SMILES for 3-[2-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-piperidin-1-ylbenzenesulfonamide is N#Cc1ccc(N2CCN(C(=O)Cc3cc(S(N)(=O)=O)ccc3N3CCCCC3)CC2)c(F)c1.
What is the InChIKey of 3-[2-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-piperidin-1-ylbenzenesulfonamide?
The InChIKey is ZGDQOLIEEFHSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O3S/c25-21-14-18(17-26)4-6-23(21)29-10-12-30(13-11-29)24(31)16-19-15-20(34(27,32)33)5-7-22(19)28-8-2-1-3-9-28/h4-7,14-15H,1-3,8-13,16H2,(H2,27,32,33).
What are the key properties of 3-[2-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-piperidin-1-ylbenzenesulfonamide?
3-[2-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-piperidin-1-ylbenzenesulfonamide has a molecular weight of 485.59 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-piperidin-1-ylbenzenesulfonamide is sourced from PubChem (CID 91606916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).