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

C12H16N4O2S2 — CID 22201622

IUPAC1,3-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide
SMILESCc1nn(C)cc1S(=O)(=O)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C12H16N4O2S2/c1-8-11(7-16(2)14-8)20(17,18)15-12-13-9-5-3-4-6-10(9)19-12/h7H,3-6H2,1-2H3,(H,13,15)
InChIKeySTLTYZOALRZTED-UHFFFAOYSA-N
MW312.42 g/mol
LogP1.86
Rot. Bonds3

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

1,3-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide (PubChem CID 22201622) has the molecular formula C12H16N4O2S2 and a molecular weight of 312.42 g/mol. Its IUPAC name is 1,3-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide.

Molecular Properties

Compound Name1,3-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide
PubChem CID22201622
Molecular FormulaC12H16N4O2S2
Molecular Weight312.42 g/mol
Exact Mass312.07
IUPAC Name1,3-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide
SMILESCc1nn(C)cc1S(=O)(=O)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C12H16N4O2S2/c1-8-11(7-16(2)14-8)20(17,18)15-12-13-9-5-3-4-6-10(9)19-12/h7H,3-6H2,1-2H3,(H,13,15)
InChIKeySTLTYZOALRZTED-UHFFFAOYSA-N
XLogP1.86
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 51.86
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-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide?
The IUPAC name of 1,3-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide (CID 22201622) is 1,3-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide.
What is the SMILES notation for 1,3-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide?
The canonical SMILES for 1,3-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide is Cc1nn(C)cc1S(=O)(=O)Nc1nc2c(s1)CCCC2.
What is the InChIKey of 1,3-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide?
The InChIKey is STLTYZOALRZTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S2/c1-8-11(7-16(2)14-8)20(17,18)15-12-13-9-5-3-4-6-10(9)19-12/h7H,3-6H2,1-2H3,(H,13,15).
What are the key properties of 1,3-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide?
1,3-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide has a molecular weight of 312.42 g/mol, XLogP of 1.86, 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-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide is sourced from PubChem (CID 22201622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).