N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-propan-2-ylbenzenesulfonamide

C22H30FN3O2S — CID 42389029

IUPACN-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)NCCCN2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C22H30FN3O2S/c1-18(2)19-8-10-20(11-9-19)29(27,28)24-12-5-13-25-14-16-26(17-15-25)22-7-4-3-6-21(22)23/h3-4,6-11,18,24H,5,12-17H2,1-2H3
InChIKeyHJESHTSTKHAWCX-UHFFFAOYSA-N
MW419.57 g/mol
LogP3.44
Rot. Bonds8

About N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-propan-2-ylbenzenesulfonamide

N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-propan-2-ylbenzenesulfonamide (PubChem CID 42389029) has the molecular formula C22H30FN3O2S and a molecular weight of 419.57 g/mol. Its IUPAC name is N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-propan-2-ylbenzenesulfonamide
PubChem CID42389029
Molecular FormulaC22H30FN3O2S
Molecular Weight419.57 g/mol
Exact Mass419.20
IUPAC NameN-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)NCCCN2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C22H30FN3O2S/c1-18(2)19-8-10-20(11-9-19)29(27,28)24-12-5-13-25-14-16-26(17-15-25)22-7-4-3-6-21(22)23/h3-4,6-11,18,24H,5,12-17H2,1-2H3
InChIKeyHJESHTSTKHAWCX-UHFFFAOYSA-N
XLogP3.44
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3,4-dimethoxybenzenesulfonamide
CID 42388939
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42388981
4-ethoxy-3-fluoro-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]benzenesulfonamide
CID 42389063
N-[2-(4-methylpiperazin-1-yl)ethyl]-4-propan-2-ylbenzenesulfonamide
CID 59135295
N-[4-[4-(3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]butyl]-4-propan-2-ylbenzenesulfonamide
CID 66801584
(2S)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methyl-1-propanoyl-2,3-dihydroindole-5-sulfonamide
CID 92660738
4-ethoxy-3-fluoro-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]benzenesulfonamide
CID 42268240
1-(4-fluorophenyl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]methanesulfonamide
CID 42389081
N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride
CID 68967870
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-N'-propan-2-yloxamide
CID 42390042
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-phenylethanesulfonamide
CID 42389017
N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-4-propan-2-ylbenzenesulfonamide
CID 47812632

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-propan-2-ylbenzenesulfonamide (CID 42389029) is N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-propan-2-ylbenzenesulfonamide is CC(C)c1ccc(S(=O)(=O)NCCCN2CCN(c3ccccc3F)CC2)cc1.
What is the InChIKey of N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-propan-2-ylbenzenesulfonamide?
The InChIKey is HJESHTSTKHAWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O2S/c1-18(2)19-8-10-20(11-9-19)29(27,28)24-12-5-13-25-14-16-26(17-15-25)22-7-4-3-6-21(22)23/h3-4,6-11,18,24H,5,12-17H2,1-2H3.
What are the key properties of N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-propan-2-ylbenzenesulfonamide?
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-propan-2-ylbenzenesulfonamide has a molecular weight of 419.57 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 42389029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).