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

C18H20N6O3S2 — CID 3242997

IUPACN-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=C(CCNS(=O)(=O)c1cccc2nsnc12)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C18H20N6O3S2/c25-17(24-12-10-23(11-13-24)16-6-1-2-8-19-16)7-9-20-29(26,27)15-5-3-4-14-18(15)22-28-21-14/h1-6,8,20H,7,9-13H2
InChIKeyPAUICUBCWHEEDI-UHFFFAOYSA-N
MW432.53 g/mol
LogP1.10
Rot. Bonds6

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

N-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 3242997) has the molecular formula C18H20N6O3S2 and a molecular weight of 432.53 g/mol. Its IUPAC name is N-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID3242997
Molecular FormulaC18H20N6O3S2
Molecular Weight432.53 g/mol
Exact Mass432.10
IUPAC NameN-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=C(CCNS(=O)(=O)c1cccc2nsnc12)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C18H20N6O3S2/c25-17(24-12-10-23(11-13-24)16-6-1-2-8-19-16)7-9-20-29(26,27)15-5-3-4-14-18(15)22-28-21-14/h1-6,8,20H,7,9-13H2
InChIKeyPAUICUBCWHEEDI-UHFFFAOYSA-N
XLogP1.10
TPSA108.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-2,1,3-benzothiadiazole-4-sulfonamide (CID 3242997) is N-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-2,1,3-benzothiadiazole-4-sulfonamide is O=C(CCNS(=O)(=O)c1cccc2nsnc12)N1CCN(c2ccccn2)CC1.
What is the InChIKey of N-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is PAUICUBCWHEEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3S2/c25-17(24-12-10-23(11-13-24)16-6-1-2-8-19-16)7-9-20-29(26,27)15-5-3-4-14-18(15)22-28-21-14/h1-6,8,20H,7,9-13H2.
What are the key properties of N-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-2,1,3-benzothiadiazole-4-sulfonamide?
N-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 432.53 g/mol, XLogP of 1.10, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 3242997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).