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

C17H19N7O3S2 — CID 20856982

IUPACN-methyl-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCN(CC(=O)N1CCN(c2ncccn2)CC1)S(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C17H19N7O3S2/c1-22(29(26,27)14-5-2-4-13-16(14)21-28-20-13)12-15(25)23-8-10-24(11-9-23)17-18-6-3-7-19-17/h2-7H,8-12H2,1H3
InChIKeyGNCDSLDPFNFPPF-UHFFFAOYSA-N
MW433.52 g/mol
LogP0.45
Rot. Bonds5

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

N-methyl-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 20856982) has the molecular formula C17H19N7O3S2 and a molecular weight of 433.52 g/mol. Its IUPAC name is N-methyl-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-methyl-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID20856982
Molecular FormulaC17H19N7O3S2
Molecular Weight433.52 g/mol
Exact Mass433.10
IUPAC NameN-methyl-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCN(CC(=O)N1CCN(c2ncccn2)CC1)S(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C17H19N7O3S2/c1-22(29(26,27)14-5-2-4-13-16(14)21-28-20-13)12-15(25)23-8-10-24(11-9-23)17-18-6-3-7-19-17/h2-7H,8-12H2,1H3
InChIKeyGNCDSLDPFNFPPF-UHFFFAOYSA-N
XLogP0.45
TPSA112.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

N-[2-(azepan-1-yl)-2-oxoethyl]-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 20856851
N-methyl-N-[2-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 20857000
2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]-N-(4-bromophenyl)-N-methylacetamide
CID 6619477
2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]-N-(4-methylphenyl)acetamide
CID 3245497
2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]acetamide
CID 20857024
2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]-N-(4-ethylphenyl)acetamide
CID 20856847
2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]-N-[(4-chlorophenyl)methyl]acetamide
CID 3239649
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 17371538
N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 4053515
methyl 2-[[2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]acetyl]amino]benzoate
CID 20856855
N-methyl-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide
CID 35560039
N-methyl-N-[2-oxo-2-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]ethyl]thiophene-2-sulfonamide
CID 56551599

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-methyl-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide (CID 20856982) is N-methyl-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-methyl-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-methyl-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide is CN(CC(=O)N1CCN(c2ncccn2)CC1)S(=O)(=O)c1cccc2nsnc12.
What is the InChIKey of N-methyl-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is GNCDSLDPFNFPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7O3S2/c1-22(29(26,27)14-5-2-4-13-16(14)21-28-20-13)12-15(25)23-8-10-24(11-9-23)17-18-6-3-7-19-17/h2-7H,8-12H2,1H3.
What are the key properties of N-methyl-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide?
N-methyl-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 433.52 g/mol, XLogP of 0.45, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 20856982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).