1,3-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide

C13H14N4O2S2 — CID 6470685

IUPAC1,3-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide
SMILESCc1ccc2nc(NS(=O)(=O)c3cn(C)nc3C)sc2c1
InChIInChI=1S/C13H14N4O2S2/c1-8-4-5-10-11(6-8)20-13(14-10)16-21(18,19)12-7-17(3)15-9(12)2/h4-7H,1-3H3,(H,14,16)
InChIKeyCLXABQSDUNPNDP-UHFFFAOYSA-N
MW322.42 g/mol
LogP2.45
Rot. Bonds3

About 1,3-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide

1,3-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide (PubChem CID 6470685) has the molecular formula C13H14N4O2S2 and a molecular weight of 322.42 g/mol. Its IUPAC name is 1,3-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide.

Molecular Properties

Compound Name1,3-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide
PubChem CID6470685
Molecular FormulaC13H14N4O2S2
Molecular Weight322.42 g/mol
Exact Mass322.06
IUPAC Name1,3-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide
SMILESCc1ccc2nc(NS(=O)(=O)c3cn(C)nc3C)sc2c1
InChIInChI=1S/C13H14N4O2S2/c1-8-4-5-10-11(6-8)20-13(14-10)16-21(18,19)12-7-17(3)15-9(12)2/h4-7H,1-3H3,(H,14,16)
InChIKeyCLXABQSDUNPNDP-UHFFFAOYSA-N
XLogP2.45
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide?
The IUPAC name of 1,3-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide (CID 6470685) is 1,3-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide.
What is the SMILES notation for 1,3-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide?
The canonical SMILES for 1,3-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide is Cc1ccc2nc(NS(=O)(=O)c3cn(C)nc3C)sc2c1.
What is the InChIKey of 1,3-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide?
The InChIKey is CLXABQSDUNPNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S2/c1-8-4-5-10-11(6-8)20-13(14-10)16-21(18,19)12-7-17(3)15-9(12)2/h4-7H,1-3H3,(H,14,16).
What are the key properties of 1,3-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide?
1,3-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide has a molecular weight of 322.42 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide is sourced from PubChem (CID 6470685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).