N-[3-(4-benzylpiperazin-1-yl)propyl]-4-phenylbenzenesulfonamide

C26H31N3O2S — CID 166869256

IUPACN-[3-(4-benzylpiperazin-1-yl)propyl]-4-phenylbenzenesulfonamide
SMILESO=S(=O)(NCCCN1CCN(Cc2ccccc2)CC1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H31N3O2S/c30-32(31,26-14-12-25(13-15-26)24-10-5-2-6-11-24)27-16-7-17-28-18-20-29(21-19-28)22-23-8-3-1-4-9-23/h1-6,8-15,27H,7,16-22H2
InChIKeyQODRBLLIUDBSOC-UHFFFAOYSA-N
MW449.62 g/mol
LogP3.84
Rot. Bonds9

About N-[3-(4-benzylpiperazin-1-yl)propyl]-4-phenylbenzenesulfonamide

N-[3-(4-benzylpiperazin-1-yl)propyl]-4-phenylbenzenesulfonamide (PubChem CID 166869256) has the molecular formula C26H31N3O2S and a molecular weight of 449.62 g/mol. Its IUPAC name is N-[3-(4-benzylpiperazin-1-yl)propyl]-4-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(4-benzylpiperazin-1-yl)propyl]-4-phenylbenzenesulfonamide
PubChem CID166869256
Molecular FormulaC26H31N3O2S
Molecular Weight449.62 g/mol
Exact Mass449.21
IUPAC NameN-[3-(4-benzylpiperazin-1-yl)propyl]-4-phenylbenzenesulfonamide
SMILESO=S(=O)(NCCCN1CCN(Cc2ccccc2)CC1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H31N3O2S/c30-32(31,26-14-12-25(13-15-26)24-10-5-2-6-11-24)27-16-7-17-28-18-20-29(21-19-28)22-23-8-3-1-4-9-23/h1-6,8-15,27H,7,16-22H2
InChIKeyQODRBLLIUDBSOC-UHFFFAOYSA-N
XLogP3.84
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 53.84
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-benzylpiperidin-1-yl)propyl]-4-(4-chlorophenyl)benzenesulfonamide
CID 162364662
N-[3-(4-benzylpiperazin-1-yl)propyl]-4-(2-methoxyethylsulfamoyl)benzamide
CID 55634096
4-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonamide
CID 8824091
4-N-[3-(4-phenylpiperazin-1-yl)propyl]benzene-1,4-disulfonamide
CID 55641989
N-[5-(azepan-1-yl)pentyl]benzenesulfonamide
CID 110444590
N-(2-chloroethyl)-4-phenylbenzenesulfonamide
CID 162435603
N-benzyl-4-(piperidin-1-ylmethyl)benzenesulfonamide
CID 71050440
N-(4-aminobutyl)-4-phenylbenzenesulfonamide
CID 11601917
N-pentyl-4-phenylbenzenesulfonamide
CID 3666440
N-[2-(4-benzylpiperazin-1-yl)ethyl]thiophene-2-sulfonamide
CID 34247451
1-benzyl-N-(3-piperazin-1-ylpropyl)pyrazole-4-sulfonamide;dihydrochloride
CID 119994455
N-[3-(4-benzylpiperazin-1-yl)propyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20936067

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-benzylpiperazin-1-yl)propyl]-4-phenylbenzenesulfonamide?
The IUPAC name of N-[3-(4-benzylpiperazin-1-yl)propyl]-4-phenylbenzenesulfonamide (CID 166869256) is N-[3-(4-benzylpiperazin-1-yl)propyl]-4-phenylbenzenesulfonamide.
What is the SMILES notation for N-[3-(4-benzylpiperazin-1-yl)propyl]-4-phenylbenzenesulfonamide?
The canonical SMILES for N-[3-(4-benzylpiperazin-1-yl)propyl]-4-phenylbenzenesulfonamide is O=S(=O)(NCCCN1CCN(Cc2ccccc2)CC1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[3-(4-benzylpiperazin-1-yl)propyl]-4-phenylbenzenesulfonamide?
The InChIKey is QODRBLLIUDBSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2S/c30-32(31,26-14-12-25(13-15-26)24-10-5-2-6-11-24)27-16-7-17-28-18-20-29(21-19-28)22-23-8-3-1-4-9-23/h1-6,8-15,27H,7,16-22H2.
What are the key properties of N-[3-(4-benzylpiperazin-1-yl)propyl]-4-phenylbenzenesulfonamide?
N-[3-(4-benzylpiperazin-1-yl)propyl]-4-phenylbenzenesulfonamide has a molecular weight of 449.62 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-benzylpiperazin-1-yl)propyl]-4-phenylbenzenesulfonamide is sourced from PubChem (CID 166869256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).