N-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]-2,1,3-benzothiadiazole-4-sulfonamide

C18H22N6O2S2 — CID 57401674

IUPACN-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=S(=O)(NCCCN1CCN(c2ccncc2)CC1)c1cccc2nsnc12
InChIInChI=1S/C18H22N6O2S2/c25-28(26,17-4-1-3-16-18(17)22-27-21-16)20-7-2-10-23-11-13-24(14-12-23)15-5-8-19-9-6-15/h1,3-6,8-9,20H,2,7,10-14H2
InChIKeyLEWWKRQZLFEBAY-UHFFFAOYSA-N
MW418.55 g/mol
LogP1.58
Rot. Bonds7

About N-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]-2,1,3-benzothiadiazole-4-sulfonamide

N-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 57401674) has the molecular formula C18H22N6O2S2 and a molecular weight of 418.55 g/mol. Its IUPAC name is N-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID57401674
Molecular FormulaC18H22N6O2S2
Molecular Weight418.55 g/mol
Exact Mass418.12
IUPAC NameN-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=S(=O)(NCCCN1CCN(c2ccncc2)CC1)c1cccc2nsnc12
InChIInChI=1S/C18H22N6O2S2/c25-28(26,17-4-1-3-16-18(17)22-27-21-16)20-7-2-10-23-11-13-24(14-12-23)15-5-8-19-9-6-15/h1,3-6,8-9,20H,2,7,10-14H2
InChIKeyLEWWKRQZLFEBAY-UHFFFAOYSA-N
XLogP1.58
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]-2,1,3-benzothiadiazole-4-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]-2,1,3-benzothiadiazole-4-sulfonamide (CID 57401674) is N-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]-2,1,3-benzothiadiazole-4-sulfonamide is O=S(=O)(NCCCN1CCN(c2ccncc2)CC1)c1cccc2nsnc12.
What is the InChIKey of N-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is LEWWKRQZLFEBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2S2/c25-28(26,17-4-1-3-16-18(17)22-27-21-16)20-7-2-10-23-11-13-24(14-12-23)15-5-8-19-9-6-15/h1,3-6,8-9,20H,2,7,10-14H2.
What are the key properties of N-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]-2,1,3-benzothiadiazole-4-sulfonamide?
N-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 418.55 g/mol, XLogP of 1.58, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 57401674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).