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

C23H22N6O3S2 — CID 3245239

IUPACN-[2-oxo-1-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=C(C(NS(=O)(=O)c1cccc2nsnc12)c1ccccc1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C23H22N6O3S2/c30-23(29-15-13-28(14-16-29)20-11-4-5-12-24-20)21(17-7-2-1-3-8-17)27-34(31,32)19-10-6-9-18-22(19)26-33-25-18/h1-12,21,27H,13-16H2
InChIKeyLAWBJHHXBZYRKU-UHFFFAOYSA-N
MW494.60 g/mol
LogP2.45
Rot. Bonds6

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

N-[2-oxo-1-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 3245239) has the molecular formula C23H22N6O3S2 and a molecular weight of 494.60 g/mol. Its IUPAC name is N-[2-oxo-1-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-oxo-1-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID3245239
Molecular FormulaC23H22N6O3S2
Molecular Weight494.60 g/mol
Exact Mass494.12
IUPAC NameN-[2-oxo-1-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=C(C(NS(=O)(=O)c1cccc2nsnc12)c1ccccc1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C23H22N6O3S2/c30-23(29-15-13-28(14-16-29)20-11-4-5-12-24-20)21(17-7-2-1-3-8-17)27-34(31,32)19-10-6-9-18-22(19)26-33-25-18/h1-12,21,27H,13-16H2
InChIKeyLAWBJHHXBZYRKU-UHFFFAOYSA-N
XLogP2.45
TPSA108.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-oxo-3-[4-(2-pyridinyl)-1-piperazinyl]propyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 3242997
2-(2,1,3-benzothiadiazole-4-sulfonamido)-2-phenyl-N-(pyridin-4-yl)acetamide
CID 20856812
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-methylpyridin-2-yl)piperidine-4-carboxamide
CID 3235981
1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-pyridin-2-ylpiperidine-4-carboxamide
CID 3241494
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(6-methylpyridin-2-yl)piperidine-4-carboxamide
CID 3243077
N-methyl-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 9550316
N-({4-[(4-pyridin-2-ylpiperazin-1-yl)carbonyl]cyclohexyl}methyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 16194468
[3-methyl-4-[[7-(4-methyltriazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone
CID 24748781
[4-[(7-imidazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methyl-piperazin-1-yl]-phenyl-methanone
CID 24748870
[3-methyl-4-[[7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenyl-methanone
CID 24748964
[(3R)-4-[(7-imidazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methyl-piperazin-1-yl]-phenyl-methanone
CID 24750292
[(3R)-3-methyl-4-[[7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenyl-methanone
CID 24750294

Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-1-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-[2-oxo-1-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide (CID 3245239) is N-[2-oxo-1-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-[2-oxo-1-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-[2-oxo-1-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide is O=C(C(NS(=O)(=O)c1cccc2nsnc12)c1ccccc1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of N-[2-oxo-1-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is LAWBJHHXBZYRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3S2/c30-23(29-15-13-28(14-16-29)20-11-4-5-12-24-20)21(17-7-2-1-3-8-17)27-34(31,32)19-10-6-9-18-22(19)26-33-25-18/h1-12,21,27H,13-16H2.
What are the key properties of N-[2-oxo-1-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide?
N-[2-oxo-1-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 494.60 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-1-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 3245239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).