N-(1,3,5-trimethylpyrazol-4-yl)-2,1,3-benzoxadiazole-4-sulfonamide

C12H13N5O3S — CID 22203632

IUPACN-(1,3,5-trimethylpyrazol-4-yl)-2,1,3-benzoxadiazole-4-sulfonamide
SMILESCc1nn(C)c(C)c1NS(=O)(=O)c1cccc2nonc12
InChIInChI=1S/C12H13N5O3S/c1-7-11(8(2)17(3)13-7)16-21(18,19)10-6-4-5-9-12(10)15-20-14-9/h4-6,16H,1-3H3
InChIKeyREBINGIXMCFJTL-UHFFFAOYSA-N
MW307.34 g/mol
LogP1.37
Rot. Bonds3

About N-(1,3,5-trimethylpyrazol-4-yl)-2,1,3-benzoxadiazole-4-sulfonamide

N-(1,3,5-trimethylpyrazol-4-yl)-2,1,3-benzoxadiazole-4-sulfonamide (PubChem CID 22203632) has the molecular formula C12H13N5O3S and a molecular weight of 307.34 g/mol. Its IUPAC name is N-(1,3,5-trimethylpyrazol-4-yl)-2,1,3-benzoxadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-(1,3,5-trimethylpyrazol-4-yl)-2,1,3-benzoxadiazole-4-sulfonamide
PubChem CID22203632
Molecular FormulaC12H13N5O3S
Molecular Weight307.34 g/mol
Exact Mass307.07
IUPAC NameN-(1,3,5-trimethylpyrazol-4-yl)-2,1,3-benzoxadiazole-4-sulfonamide
SMILESCc1nn(C)c(C)c1NS(=O)(=O)c1cccc2nonc12
InChIInChI=1S/C12H13N5O3S/c1-7-11(8(2)17(3)13-7)16-21(18,19)10-6-4-5-9-12(10)15-20-14-9/h4-6,16H,1-3H3
InChIKeyREBINGIXMCFJTL-UHFFFAOYSA-N
XLogP1.37
TPSA102.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3,5-trimethylpyrazol-4-yl)-2,1,3-benzoxadiazole-4-sulfonamide?
The IUPAC name of N-(1,3,5-trimethylpyrazol-4-yl)-2,1,3-benzoxadiazole-4-sulfonamide (CID 22203632) is N-(1,3,5-trimethylpyrazol-4-yl)-2,1,3-benzoxadiazole-4-sulfonamide.
What is the SMILES notation for N-(1,3,5-trimethylpyrazol-4-yl)-2,1,3-benzoxadiazole-4-sulfonamide?
The canonical SMILES for N-(1,3,5-trimethylpyrazol-4-yl)-2,1,3-benzoxadiazole-4-sulfonamide is Cc1nn(C)c(C)c1NS(=O)(=O)c1cccc2nonc12.
What is the InChIKey of N-(1,3,5-trimethylpyrazol-4-yl)-2,1,3-benzoxadiazole-4-sulfonamide?
The InChIKey is REBINGIXMCFJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3S/c1-7-11(8(2)17(3)13-7)16-21(18,19)10-6-4-5-9-12(10)15-20-14-9/h4-6,16H,1-3H3.
What are the key properties of N-(1,3,5-trimethylpyrazol-4-yl)-2,1,3-benzoxadiazole-4-sulfonamide?
N-(1,3,5-trimethylpyrazol-4-yl)-2,1,3-benzoxadiazole-4-sulfonamide has a molecular weight of 307.34 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3,5-trimethylpyrazol-4-yl)-2,1,3-benzoxadiazole-4-sulfonamide is sourced from PubChem (CID 22203632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).