N-(pyridin-3-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide

C12H10N4O2S2 — CID 659653

IUPACN-(pyridin-3-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=S(=O)(NCc1cccnc1)c1cccc2nsnc12
InChIInChI=1S/C12H10N4O2S2/c17-20(18,14-8-9-3-2-6-13-7-9)11-5-1-4-10-12(11)16-19-15-10/h1-7,14H,8H2
InChIKeyKTUYIXIFHLFETM-UHFFFAOYSA-N
MW306.37 g/mol
LogP1.56
Rot. Bonds4

About N-(pyridin-3-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide

N-(pyridin-3-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 659653) has the molecular formula C12H10N4O2S2 and a molecular weight of 306.37 g/mol. Its IUPAC name is N-(pyridin-3-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-(pyridin-3-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID659653
Molecular FormulaC12H10N4O2S2
Molecular Weight306.37 g/mol
Exact Mass306.02
IUPAC NameN-(pyridin-3-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=S(=O)(NCc1cccnc1)c1cccc2nsnc12
InChIInChI=1S/C12H10N4O2S2/c17-20(18,14-8-9-3-2-6-13-7-9)11-5-1-4-10-12(11)16-19-15-10/h1-7,14H,8H2
InChIKeyKTUYIXIFHLFETM-UHFFFAOYSA-N
XLogP1.56
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(pyridin-3-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-(pyridin-3-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide (CID 659653) is N-(pyridin-3-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-(pyridin-3-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-(pyridin-3-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide is O=S(=O)(NCc1cccnc1)c1cccc2nsnc12.
What is the InChIKey of N-(pyridin-3-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is KTUYIXIFHLFETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2S2/c17-20(18,14-8-9-3-2-6-13-7-9)11-5-1-4-10-12(11)16-19-15-10/h1-7,14H,8H2.
What are the key properties of N-(pyridin-3-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide?
N-(pyridin-3-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 306.37 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-3-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 659653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).