N-(1-ethyl-3-methylpyrazol-4-yl)-2,1,3-benzothiadiazole-4-sulfonamide

C12H13N5O2S2 — CID 22209256

IUPACN-(1-ethyl-3-methylpyrazol-4-yl)-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCCn1cc(NS(=O)(=O)c2cccc3nsnc23)c(C)n1
InChIInChI=1S/C12H13N5O2S2/c1-3-17-7-10(8(2)13-17)16-21(18,19)11-6-4-5-9-12(11)15-20-14-9/h4-7,16H,3H2,1-2H3
InChIKeyOPLRZJFDEQFDBJ-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.02
Rot. Bonds4

About N-(1-ethyl-3-methylpyrazol-4-yl)-2,1,3-benzothiadiazole-4-sulfonamide

N-(1-ethyl-3-methylpyrazol-4-yl)-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 22209256) has the molecular formula C12H13N5O2S2 and a molecular weight of 323.40 g/mol. Its IUPAC name is N-(1-ethyl-3-methylpyrazol-4-yl)-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-(1-ethyl-3-methylpyrazol-4-yl)-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID22209256
Molecular FormulaC12H13N5O2S2
Molecular Weight323.40 g/mol
Exact Mass323.05
IUPAC NameN-(1-ethyl-3-methylpyrazol-4-yl)-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCCn1cc(NS(=O)(=O)c2cccc3nsnc23)c(C)n1
InChIInChI=1S/C12H13N5O2S2/c1-3-17-7-10(8(2)13-17)16-21(18,19)11-6-4-5-9-12(11)15-20-14-9/h4-7,16H,3H2,1-2H3
InChIKeyOPLRZJFDEQFDBJ-UHFFFAOYSA-N
XLogP2.02
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,6-dimethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 5113255
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 22202444
ethyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)benzoate
CID 22775148
N-(2-amino-6-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 43343954
N-(2-methylsulfanylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 22775212
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 22206694
N-(1-ethyl-3-methylpyrazol-4-yl)-2,4-difluorobenzenesulfonamide
CID 22209237
N-(1-ethyl-3-methylpyrazol-4-yl)-2,5-difluorobenzenesulfonamide
CID 22209239
N-(4-methoxy-2-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 22202569
N-(2-butylphenyl)-1-ethyl-3-methylpyrazole-4-sulfonamide
CID 22774401
N-butyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 3377484
N-(2,3,5,6-tetrafluorophenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 22774605

Frequently Asked Questions

What is the IUPAC name of N-(1-ethyl-3-methylpyrazol-4-yl)-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-(1-ethyl-3-methylpyrazol-4-yl)-2,1,3-benzothiadiazole-4-sulfonamide (CID 22209256) is N-(1-ethyl-3-methylpyrazol-4-yl)-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-(1-ethyl-3-methylpyrazol-4-yl)-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-(1-ethyl-3-methylpyrazol-4-yl)-2,1,3-benzothiadiazole-4-sulfonamide is CCn1cc(NS(=O)(=O)c2cccc3nsnc23)c(C)n1.
What is the InChIKey of N-(1-ethyl-3-methylpyrazol-4-yl)-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is OPLRZJFDEQFDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2S2/c1-3-17-7-10(8(2)13-17)16-21(18,19)11-6-4-5-9-12(11)15-20-14-9/h4-7,16H,3H2,1-2H3.
What are the key properties of N-(1-ethyl-3-methylpyrazol-4-yl)-2,1,3-benzothiadiazole-4-sulfonamide?
N-(1-ethyl-3-methylpyrazol-4-yl)-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 323.40 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethyl-3-methylpyrazol-4-yl)-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 22209256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).