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

C20H27N3O2S — CID 14748689

IUPACN-[3-(4-benzylpiperazin-1-yl)propyl]benzenesulfonamide
SMILESO=S(=O)(NCCCN1CCN(Cc2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C20H27N3O2S/c24-26(25,20-10-5-2-6-11-20)21-12-7-13-22-14-16-23(17-15-22)18-19-8-3-1-4-9-19/h1-6,8-11,21H,7,12-18H2
InChIKeyPLNVLBHIAMJTLX-UHFFFAOYSA-N
MW373.52 g/mol
LogP2.17
Rot. Bonds8

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

N-[3-(4-benzylpiperazin-1-yl)propyl]benzenesulfonamide (PubChem CID 14748689) has the molecular formula C20H27N3O2S and a molecular weight of 373.52 g/mol. Its IUPAC name is N-[3-(4-benzylpiperazin-1-yl)propyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(4-benzylpiperazin-1-yl)propyl]benzenesulfonamide
PubChem CID14748689
Molecular FormulaC20H27N3O2S
Molecular Weight373.52 g/mol
Exact Mass373.18
IUPAC NameN-[3-(4-benzylpiperazin-1-yl)propyl]benzenesulfonamide
SMILESO=S(=O)(NCCCN1CCN(Cc2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C20H27N3O2S/c24-26(25,20-10-5-2-6-11-20)21-12-7-13-22-14-16-23(17-15-22)18-19-8-3-1-4-9-19/h1-6,8-11,21H,7,12-18H2
InChIKeyPLNVLBHIAMJTLX-UHFFFAOYSA-N
XLogP2.17
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 52.17
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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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-benzylpiperazin-1-yl)propyl]benzenesulfonamide?
The IUPAC name of N-[3-(4-benzylpiperazin-1-yl)propyl]benzenesulfonamide (CID 14748689) is N-[3-(4-benzylpiperazin-1-yl)propyl]benzenesulfonamide.
What is the SMILES notation for N-[3-(4-benzylpiperazin-1-yl)propyl]benzenesulfonamide?
The canonical SMILES for N-[3-(4-benzylpiperazin-1-yl)propyl]benzenesulfonamide is O=S(=O)(NCCCN1CCN(Cc2ccccc2)CC1)c1ccccc1.
What is the InChIKey of N-[3-(4-benzylpiperazin-1-yl)propyl]benzenesulfonamide?
The InChIKey is PLNVLBHIAMJTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2S/c24-26(25,20-10-5-2-6-11-20)21-12-7-13-22-14-16-23(17-15-22)18-19-8-3-1-4-9-19/h1-6,8-11,21H,7,12-18H2.
What are the key properties of N-[3-(4-benzylpiperazin-1-yl)propyl]benzenesulfonamide?
N-[3-(4-benzylpiperazin-1-yl)propyl]benzenesulfonamide has a molecular weight of 373.52 g/mol, XLogP of 2.17, 8 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]benzenesulfonamide is sourced from PubChem (CID 14748689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).