1,3-dimethyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide

C13H18N4O2S2 — CID 22201667

IUPAC1,3-dimethyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide
SMILESCc1nn(C)cc1S(=O)(=O)Nc1nc2c(s1)CC(C)CC2
InChIInChI=1S/C13H18N4O2S2/c1-8-4-5-10-11(6-8)20-13(14-10)16-21(18,19)12-7-17(3)15-9(12)2/h7-8H,4-6H2,1-3H3,(H,14,16)
InChIKeyIMOMZCLWMZFYKA-UHFFFAOYSA-N
MW326.45 g/mol
LogP2.11
Rot. Bonds3

About 1,3-dimethyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide

1,3-dimethyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide (PubChem CID 22201667) has the molecular formula C13H18N4O2S2 and a molecular weight of 326.45 g/mol. Its IUPAC name is 1,3-dimethyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide.

Molecular Properties

Compound Name1,3-dimethyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide
PubChem CID22201667
Molecular FormulaC13H18N4O2S2
Molecular Weight326.45 g/mol
Exact Mass326.09
IUPAC Name1,3-dimethyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide
SMILESCc1nn(C)cc1S(=O)(=O)Nc1nc2c(s1)CC(C)CC2
InChIInChI=1S/C13H18N4O2S2/c1-8-4-5-10-11(6-8)20-13(14-10)16-21(18,19)12-7-17(3)15-9(12)2/h7-8H,4-6H2,1-3H3,(H,14,16)
InChIKeyIMOMZCLWMZFYKA-UHFFFAOYSA-N
XLogP2.11
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 52.11
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-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide?
The IUPAC name of 1,3-dimethyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide (CID 22201667) is 1,3-dimethyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide.
What is the SMILES notation for 1,3-dimethyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide?
The canonical SMILES for 1,3-dimethyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide is Cc1nn(C)cc1S(=O)(=O)Nc1nc2c(s1)CC(C)CC2.
What is the InChIKey of 1,3-dimethyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide?
The InChIKey is IMOMZCLWMZFYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S2/c1-8-4-5-10-11(6-8)20-13(14-10)16-21(18,19)12-7-17(3)15-9(12)2/h7-8H,4-6H2,1-3H3,(H,14,16).
What are the key properties of 1,3-dimethyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide?
1,3-dimethyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide has a molecular weight of 326.45 g/mol, XLogP of 2.11, 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-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide is sourced from PubChem (CID 22201667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).