5-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide

C12H13N5O3S — CID 25238470

IUPAC5-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide
SMILESCc1ccc2nonc2c1S(=O)(=O)NCc1cnn(C)c1
InChIInChI=1S/C12H13N5O3S/c1-8-3-4-10-11(16-20-15-10)12(8)21(18,19)14-6-9-5-13-17(2)7-9/h3-5,7,14H,6H2,1-2H3
InChIKeyIHZITOCKYKXUJW-UHFFFAOYSA-N
MW307.34 g/mol
LogP0.74
Rot. Bonds4

About 5-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide

5-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide (PubChem CID 25238470) has the molecular formula C12H13N5O3S and a molecular weight of 307.34 g/mol. Its IUPAC name is 5-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide.

Molecular Properties

Compound Name5-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide
PubChem CID25238470
Molecular FormulaC12H13N5O3S
Molecular Weight307.34 g/mol
Exact Mass307.07
IUPAC Name5-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide
SMILESCc1ccc2nonc2c1S(=O)(=O)NCc1cnn(C)c1
InChIInChI=1S/C12H13N5O3S/c1-8-3-4-10-11(16-20-15-10)12(8)21(18,19)14-6-9-5-13-17(2)7-9/h3-5,7,14H,6H2,1-2H3
InChIKeyIHZITOCKYKXUJW-UHFFFAOYSA-N
XLogP0.74
TPSA102.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide?
The IUPAC name of 5-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide (CID 25238470) is 5-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide.
What is the SMILES notation for 5-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide?
The canonical SMILES for 5-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide is Cc1ccc2nonc2c1S(=O)(=O)NCc1cnn(C)c1.
What is the InChIKey of 5-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide?
The InChIKey is IHZITOCKYKXUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3S/c1-8-3-4-10-11(16-20-15-10)12(8)21(18,19)14-6-9-5-13-17(2)7-9/h3-5,7,14H,6H2,1-2H3.
What are the key properties of 5-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide?
5-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide has a molecular weight of 307.34 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide is sourced from PubChem (CID 25238470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).